 Entering Gaussian System, Link 0=g09
 Input=val_SS_H_Neu_CuCl_H2O.com
 Output=val_SS_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-23498.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     23499.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                24-Mar-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Mar 24 18:21:05 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ------------------------
 Valine_SS_H_Neu_CuCl_H2O
 ------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -3.17037   3.17382  -0.06877 
 C                    -3.4261    1.74011  -0.52888 
 H                    -2.15559   3.34397   0.27766 
 H                    -3.84746   3.44399   0.73719 
 H                    -3.34193   3.85584  -0.89456 
 C                    -4.85707   1.61062  -1.03906 
 H                    -5.57858   1.75395  -0.23979 
 H                    -5.04941   0.64875  -1.50003 
 H                    -5.03356   2.37432  -1.78891 
 C                    -3.09237   0.75395   0.61602 
 H                    -2.75045   1.5064   -1.34685 
 H                    -3.61976   1.06806   1.5104 
 C                     3.67036  -0.03989   0.30553 
 C                     4.80608   0.98922   0.15442 
 C                     6.08817   0.32683  -0.33896 
 H                     6.35694  -0.52958   0.27099 
 H                     6.90193   1.0412   -0.28987 
 H                     6.0132    0.00599  -1.37475 
 C                     4.41364   2.18612  -0.70607 
 H                     5.0003    1.34938   1.16103 
 H                     5.22116   2.90909  -0.70014 
 H                     3.52341   2.68697  -0.33852 
 H                     4.24629   1.91074  -1.7443 
 H                     3.99343  -0.84381   0.95753 
 Cu                   -0.62521  -0.83637   0.00523 
 Cl                    0.63839  -2.52088  -0.8963 
 O                    -0.28524  -1.68534   1.85438 
 O                    -0.71244   0.15051  -1.80545 
 H                    -0.77656  -0.42536  -2.56622 
 H                     0.0187    0.74322  -1.97549 
 H                     0.23416  -2.48451   1.77242 
 H                    -0.95924  -1.8569    2.51004 
 N                     3.31265  -0.67276  -0.99272 
 C                     2.3984    0.55509   0.87885 
 O                     2.45163   1.03979   2.09286 
 O                     1.37619   0.58728   0.25106 
 H                     3.05861   0.01923  -1.68925 
 H                     4.09266  -1.20661  -1.35906 
 H                     2.50994  -1.3124   -0.90799 
 H                     3.3006    0.92997   2.52146 
 C                    -3.52951  -0.66137   0.30893 
 N                    -1.63674   0.71834   0.87142 
 O                    -2.78237  -1.50391  -0.12709 
 O                    -4.78914  -0.89111   0.57033 
 H                    -1.46186   0.69502   1.86483 
 H                    -1.20945   1.57307   0.55068 
 H                    -5.01687  -1.79411   0.33537 
 
 Add virtual bond connecting atoms H39        and Cl26       Dist= 4.21D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     47 NQM=       47 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12           1           1           1          12
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           1           1           1           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12          12          12           1           1           1          12           1
 AtmWgt=   1.0078250   1.0078250  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           0           0           0           1           1           1           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1           1           1          63          35          16          16           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           1           1           1           1           3           3           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          14          12          16          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           2           0           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46          47
 IAtWgt=          12          14          16          16           1           1           1
 AtmWgt=  12.0000000  14.0030740  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           2           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.4037610   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   7.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Mar 24 18:21:05 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5273         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0857         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0867         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0847         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5247         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.5475         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0864         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.0863         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.0838         calculate D2E/DX2 analytically  !
 ! R10   R(6,9)                  1.0847         calculate D2E/DX2 analytically  !
 ! R11   R(10,12)                1.0848         calculate D2E/DX2 analytically  !
 ! R12   R(10,41)                1.5128         calculate D2E/DX2 analytically  !
 ! R13   R(10,42)                1.4783         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                1.5401         calculate D2E/DX2 analytically  !
 ! R15   R(13,24)                1.0843         calculate D2E/DX2 analytically  !
 ! R16   R(13,33)                1.4879         calculate D2E/DX2 analytically  !
 ! R17   R(13,34)                1.5168         calculate D2E/DX2 analytically  !
 ! R18   R(14,15)                1.5251         calculate D2E/DX2 analytically  !
 ! R19   R(14,19)                1.5255         calculate D2E/DX2 analytically  !
 ! R20   R(14,20)                1.0866         calculate D2E/DX2 analytically  !
 ! R21   R(15,16)                1.0852         calculate D2E/DX2 analytically  !
 ! R22   R(15,17)                1.0839         calculate D2E/DX2 analytically  !
 ! R23   R(15,18)                1.0869         calculate D2E/DX2 analytically  !
 ! R24   R(19,21)                1.0839         calculate D2E/DX2 analytically  !
 ! R25   R(19,22)                1.0856         calculate D2E/DX2 analytically  !
 ! R26   R(19,23)                1.0871         calculate D2E/DX2 analytically  !
 ! R27   R(25,26)                2.2906         calculate D2E/DX2 analytically  !
 ! R28   R(25,27)                2.0629         calculate D2E/DX2 analytically  !
 ! R29   R(25,28)                2.064          calculate D2E/DX2 analytically  !
 ! R30   R(25,42)                2.0471         calculate D2E/DX2 analytically  !
 ! R31   R(26,39)                2.2278         calculate D2E/DX2 analytically  !
 ! R32   R(27,31)                0.9566         calculate D2E/DX2 analytically  !
 ! R33   R(27,32)                0.9558         calculate D2E/DX2 analytically  !
 ! R34   R(28,29)                0.9563         calculate D2E/DX2 analytically  !
 ! R35   R(28,30)                0.9564         calculate D2E/DX2 analytically  !
 ! R36   R(33,37)                1.0142         calculate D2E/DX2 analytically  !
 ! R37   R(33,38)                1.0137         calculate D2E/DX2 analytically  !
 ! R38   R(33,39)                1.0299         calculate D2E/DX2 analytically  !
 ! R39   R(34,35)                1.3083         calculate D2E/DX2 analytically  !
 ! R40   R(34,36)                1.2            calculate D2E/DX2 analytically  !
 ! R41   R(35,40)                0.9573         calculate D2E/DX2 analytically  !
 ! R42   R(41,43)                1.2076         calculate D2E/DX2 analytically  !
 ! R43   R(41,44)                1.3068         calculate D2E/DX2 analytically  !
 ! R44   R(42,45)                1.009          calculate D2E/DX2 analytically  !
 ! R45   R(42,46)                1.008          calculate D2E/DX2 analytically  !
 ! R46   R(44,47)                0.9605         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              113.5625         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.6383         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              109.5366         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.8633         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              106.9908         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.0448         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              109.7353         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             109.8297         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             108.9441         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             113.3184         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             108.2698         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            106.6083         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              111.4677         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              112.5968         calculate D2E/DX2 analytically  !
 ! A15   A(2,6,9)              108.9178         calculate D2E/DX2 analytically  !
 ! A16   A(7,6,8)              108.1902         calculate D2E/DX2 analytically  !
 ! A17   A(7,6,9)              107.9196         calculate D2E/DX2 analytically  !
 ! A18   A(8,6,9)              107.573          calculate D2E/DX2 analytically  !
 ! A19   A(2,10,12)            108.6999         calculate D2E/DX2 analytically  !
 ! A20   A(2,10,41)            112.5633         calculate D2E/DX2 analytically  !
 ! A21   A(2,10,42)            110.8257         calculate D2E/DX2 analytically  !
 ! A22   A(12,10,41)           107.3251         calculate D2E/DX2 analytically  !
 ! A23   A(12,10,42)           110.0752         calculate D2E/DX2 analytically  !
 ! A24   A(41,10,42)           107.2821         calculate D2E/DX2 analytically  !
 ! A25   A(14,13,24)           109.554          calculate D2E/DX2 analytically  !
 ! A26   A(14,13,33)           112.0799         calculate D2E/DX2 analytically  !
 ! A27   A(14,13,34)           113.166          calculate D2E/DX2 analytically  !
 ! A28   A(24,13,33)           106.3154         calculate D2E/DX2 analytically  !
 ! A29   A(24,13,34)           108.2647         calculate D2E/DX2 analytically  !
 ! A30   A(33,13,34)           107.1604         calculate D2E/DX2 analytically  !
 ! A31   A(13,14,15)           111.19           calculate D2E/DX2 analytically  !
 ! A32   A(13,14,19)           112.9498         calculate D2E/DX2 analytically  !
 ! A33   A(13,14,20)           105.2129         calculate D2E/DX2 analytically  !
 ! A34   A(15,14,19)           111.9976         calculate D2E/DX2 analytically  !
 ! A35   A(15,14,20)           107.0611         calculate D2E/DX2 analytically  !
 ! A36   A(19,14,20)           107.9675         calculate D2E/DX2 analytically  !
 ! A37   A(14,15,16)           111.662          calculate D2E/DX2 analytically  !
 ! A38   A(14,15,17)           109.2818         calculate D2E/DX2 analytically  !
 ! A39   A(14,15,18)           112.2412         calculate D2E/DX2 analytically  !
 ! A40   A(16,15,17)           107.9813         calculate D2E/DX2 analytically  !
 ! A41   A(16,15,18)           108.6473         calculate D2E/DX2 analytically  !
 ! A42   A(17,15,18)           106.8265         calculate D2E/DX2 analytically  !
 ! A43   A(14,19,21)           109.1838         calculate D2E/DX2 analytically  !
 ! A44   A(14,19,22)           112.4569         calculate D2E/DX2 analytically  !
 ! A45   A(14,19,23)           112.3078         calculate D2E/DX2 analytically  !
 ! A46   A(21,19,22)           107.5391         calculate D2E/DX2 analytically  !
 ! A47   A(21,19,23)           106.7909         calculate D2E/DX2 analytically  !
 ! A48   A(22,19,23)           108.3005         calculate D2E/DX2 analytically  !
 ! A49   A(26,25,27)            87.664          calculate D2E/DX2 analytically  !
 ! A50   A(26,25,28)            91.6997         calculate D2E/DX2 analytically  !
 ! A51   A(27,25,42)            90.8423         calculate D2E/DX2 analytically  !
 ! A52   A(28,25,42)            89.2656         calculate D2E/DX2 analytically  !
 ! A53   A(25,26,39)            93.8169         calculate D2E/DX2 analytically  !
 ! A54   A(25,27,31)           110.8835         calculate D2E/DX2 analytically  !
 ! A55   A(25,27,32)           124.9274         calculate D2E/DX2 analytically  !
 ! A56   A(31,27,32)           106.9588         calculate D2E/DX2 analytically  !
 ! A57   A(25,28,29)           114.3814         calculate D2E/DX2 analytically  !
 ! A58   A(25,28,30)           114.8323         calculate D2E/DX2 analytically  !
 ! A59   A(29,28,30)           106.4391         calculate D2E/DX2 analytically  !
 ! A60   A(13,33,37)           111.6692         calculate D2E/DX2 analytically  !
 ! A61   A(13,33,38)           110.7523         calculate D2E/DX2 analytically  !
 ! A62   A(13,33,39)           112.3188         calculate D2E/DX2 analytically  !
 ! A63   A(37,33,38)           107.6906         calculate D2E/DX2 analytically  !
 ! A64   A(37,33,39)           106.5614         calculate D2E/DX2 analytically  !
 ! A65   A(38,33,39)           107.6008         calculate D2E/DX2 analytically  !
 ! A66   A(13,34,35)           117.514          calculate D2E/DX2 analytically  !
 ! A67   A(13,34,36)           121.8104         calculate D2E/DX2 analytically  !
 ! A68   A(35,34,36)           120.6756         calculate D2E/DX2 analytically  !
 ! A69   A(34,35,40)           114.1433         calculate D2E/DX2 analytically  !
 ! A70   A(10,41,43)           123.1801         calculate D2E/DX2 analytically  !
 ! A71   A(10,41,44)           113.7282         calculate D2E/DX2 analytically  !
 ! A72   A(43,41,44)           123.0892         calculate D2E/DX2 analytically  !
 ! A73   A(10,42,25)           115.5783         calculate D2E/DX2 analytically  !
 ! A74   A(10,42,45)           109.9582         calculate D2E/DX2 analytically  !
 ! A75   A(10,42,46)           109.9999         calculate D2E/DX2 analytically  !
 ! A76   A(25,42,45)           108.2644         calculate D2E/DX2 analytically  !
 ! A77   A(25,42,46)           107.4511         calculate D2E/DX2 analytically  !
 ! A78   A(45,42,46)           105.0362         calculate D2E/DX2 analytically  !
 ! A79   A(41,44,47)           110.1752         calculate D2E/DX2 analytically  !
 ! A80   L(26,25,42,28,-1)     180.9653         calculate D2E/DX2 analytically  !
 ! A81   L(27,25,28,42,-1)     180.1079         calculate D2E/DX2 analytically  !
 ! A82   L(26,39,33,1,-1)      174.8191         calculate D2E/DX2 analytically  !
 ! A83   L(26,25,42,28,-2)     183.8351         calculate D2E/DX2 analytically  !
 ! A84   L(27,25,28,42,-2)     171.928          calculate D2E/DX2 analytically  !
 ! A85   L(26,39,33,1,-2)      185.2159         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)           -178.0987         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)            56.7023         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           -59.7222         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)             60.4446         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           -64.7544         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           178.8211         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)            -58.5593         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           176.2417         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)            59.8172         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            -65.885          calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)            172.3114         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,6,9)             53.08           calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,7)            57.2825         calculate D2E/DX2 analytically  !
 ! D14   D(10,2,6,8)           -64.5211         calculate D2E/DX2 analytically  !
 ! D15   D(10,2,6,9)           176.2475         calculate D2E/DX2 analytically  !
 ! D16   D(11,2,6,7)           175.3218         calculate D2E/DX2 analytically  !
 ! D17   D(11,2,6,8)            53.5182         calculate D2E/DX2 analytically  !
 ! D18   D(11,2,6,9)           -65.7132         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,10,12)           52.0831         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,10,41)          170.8396         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,10,42)          -69.0122         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,10,12)          -71.0324         calculate D2E/DX2 analytically  !
 ! D23   D(6,2,10,41)           47.7241         calculate D2E/DX2 analytically  !
 ! D24   D(6,2,10,42)          167.8723         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,10,12)         169.9677         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,10,41)         -71.2757         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,10,42)          48.8724         calculate D2E/DX2 analytically  !
 ! D28   D(2,10,41,43)          97.5047         calculate D2E/DX2 analytically  !
 ! D29   D(2,10,41,44)         -83.0528         calculate D2E/DX2 analytically  !
 ! D30   D(12,10,41,43)       -142.9374         calculate D2E/DX2 analytically  !
 ! D31   D(12,10,41,44)         36.5051         calculate D2E/DX2 analytically  !
 ! D32   D(42,10,41,43)        -24.6679         calculate D2E/DX2 analytically  !
 ! D33   D(42,10,41,44)        154.7746         calculate D2E/DX2 analytically  !
 ! D34   D(2,10,42,25)         -98.4585         calculate D2E/DX2 analytically  !
 ! D35   D(2,10,42,45)         138.6209         calculate D2E/DX2 analytically  !
 ! D36   D(2,10,42,46)          23.4138         calculate D2E/DX2 analytically  !
 ! D37   D(12,10,42,25)        141.2618         calculate D2E/DX2 analytically  !
 ! D38   D(12,10,42,45)         18.3412         calculate D2E/DX2 analytically  !
 ! D39   D(12,10,42,46)        -96.8659         calculate D2E/DX2 analytically  !
 ! D40   D(41,10,42,25)         24.7905         calculate D2E/DX2 analytically  !
 ! D41   D(41,10,42,45)        -98.1301         calculate D2E/DX2 analytically  !
 ! D42   D(41,10,42,46)        146.6628         calculate D2E/DX2 analytically  !
 ! D43   D(24,13,14,15)         55.3977         calculate D2E/DX2 analytically  !
 ! D44   D(24,13,14,19)       -177.7023         calculate D2E/DX2 analytically  !
 ! D45   D(24,13,14,20)        -60.1662         calculate D2E/DX2 analytically  !
 ! D46   D(33,13,14,15)        -62.3637         calculate D2E/DX2 analytically  !
 ! D47   D(33,13,14,19)         64.5363         calculate D2E/DX2 analytically  !
 ! D48   D(33,13,14,20)       -177.9276         calculate D2E/DX2 analytically  !
 ! D49   D(34,13,14,15)        176.3109         calculate D2E/DX2 analytically  !
 ! D50   D(34,13,14,19)        -56.7892         calculate D2E/DX2 analytically  !
 ! D51   D(34,13,14,20)         60.747          calculate D2E/DX2 analytically  !
 ! D52   D(14,13,33,37)        -56.3328         calculate D2E/DX2 analytically  !
 ! D53   D(14,13,33,38)         63.682          calculate D2E/DX2 analytically  !
 ! D54   D(14,13,33,39)       -175.9803         calculate D2E/DX2 analytically  !
 ! D55   D(24,13,33,37)       -176.0076         calculate D2E/DX2 analytically  !
 ! D56   D(24,13,33,38)        -55.9929         calculate D2E/DX2 analytically  !
 ! D57   D(24,13,33,39)         64.3448         calculate D2E/DX2 analytically  !
 ! D58   D(34,13,33,37)         68.3876         calculate D2E/DX2 analytically  !
 ! D59   D(34,13,33,38)       -171.5977         calculate D2E/DX2 analytically  !
 ! D60   D(34,13,33,39)        -51.2599         calculate D2E/DX2 analytically  !
 ! D61   D(14,13,34,35)        -63.1512         calculate D2E/DX2 analytically  !
 ! D62   D(14,13,34,36)        116.7429         calculate D2E/DX2 analytically  !
 ! D63   D(24,13,34,35)         58.489          calculate D2E/DX2 analytically  !
 ! D64   D(24,13,34,36)       -121.6169         calculate D2E/DX2 analytically  !
 ! D65   D(33,13,34,35)        172.7897         calculate D2E/DX2 analytically  !
 ! D66   D(33,13,34,36)         -7.3162         calculate D2E/DX2 analytically  !
 ! D67   D(13,14,15,16)        -52.0194         calculate D2E/DX2 analytically  !
 ! D68   D(13,14,15,17)       -171.4161         calculate D2E/DX2 analytically  !
 ! D69   D(13,14,15,18)         70.2643         calculate D2E/DX2 analytically  !
 ! D70   D(19,14,15,16)       -179.4391         calculate D2E/DX2 analytically  !
 ! D71   D(19,14,15,17)         61.1642         calculate D2E/DX2 analytically  !
 ! D72   D(19,14,15,18)        -57.1553         calculate D2E/DX2 analytically  !
 ! D73   D(20,14,15,16)         62.3971         calculate D2E/DX2 analytically  !
 ! D74   D(20,14,15,17)        -56.9996         calculate D2E/DX2 analytically  !
 ! D75   D(20,14,15,18)       -175.3191         calculate D2E/DX2 analytically  !
 ! D76   D(13,14,19,21)        175.0566         calculate D2E/DX2 analytically  !
 ! D77   D(13,14,19,22)         55.7775         calculate D2E/DX2 analytically  !
 ! D78   D(13,14,19,23)        -66.6911         calculate D2E/DX2 analytically  !
 ! D79   D(15,14,19,21)        -58.4726         calculate D2E/DX2 analytically  !
 ! D80   D(15,14,19,22)       -177.7516         calculate D2E/DX2 analytically  !
 ! D81   D(15,14,19,23)         59.7798         calculate D2E/DX2 analytically  !
 ! D82   D(20,14,19,21)         59.1509         calculate D2E/DX2 analytically  !
 ! D83   D(20,14,19,22)        -60.1282         calculate D2E/DX2 analytically  !
 ! D84   D(20,14,19,23)        177.4032         calculate D2E/DX2 analytically  !
 ! D85   D(27,25,26,39)        -95.3072         calculate D2E/DX2 analytically  !
 ! D86   D(28,25,26,39)         76.6409         calculate D2E/DX2 analytically  !
 ! D87   D(25,26,33,13)         53.3281         calculate D2E/DX2 analytically  !
 ! D88   D(25,26,33,37)        -67.1915         calculate D2E/DX2 analytically  !
 ! D89   D(25,26,33,38)        178.8467         calculate D2E/DX2 analytically  !
 ! D90   D(39,26,42,10)        154.0363         calculate D2E/DX2 analytically  !
 ! D91   D(39,26,42,45)        -81.6366         calculate D2E/DX2 analytically  !
 ! D92   D(39,26,42,46)         30.2467         calculate D2E/DX2 analytically  !
 ! D93   D(26,25,27,31)         -1.8713         calculate D2E/DX2 analytically  !
 ! D94   D(26,25,27,32)       -132.2029         calculate D2E/DX2 analytically  !
 ! D95   D(42,25,27,31)       -178.2089         calculate D2E/DX2 analytically  !
 ! D96   D(42,25,27,32)         51.4594         calculate D2E/DX2 analytically  !
 ! D97   D(31,27,28,29)         34.2991         calculate D2E/DX2 analytically  !
 ! D98   D(31,27,28,30)        -87.5217         calculate D2E/DX2 analytically  !
 ! D99   D(32,27,28,29)        -99.4332         calculate D2E/DX2 analytically  !
 ! D100  D(32,27,28,30)        138.7461         calculate D2E/DX2 analytically  !
 ! D101  D(26,25,28,29)         36.5683         calculate D2E/DX2 analytically  !
 ! D102  D(26,25,28,30)        -86.9423         calculate D2E/DX2 analytically  !
 ! D103  D(42,25,28,29)       -147.2667         calculate D2E/DX2 analytically  !
 ! D104  D(42,25,28,30)         89.2227         calculate D2E/DX2 analytically  !
 ! D105  D(27,25,42,10)       -110.829          calculate D2E/DX2 analytically  !
 ! D106  D(27,25,42,45)         12.9829         calculate D2E/DX2 analytically  !
 ! D107  D(27,25,42,46)        125.9448         calculate D2E/DX2 analytically  !
 ! D108  D(28,25,42,10)         77.243          calculate D2E/DX2 analytically  !
 ! D109  D(28,25,42,45)       -158.9451         calculate D2E/DX2 analytically  !
 ! D110  D(28,25,42,46)        -45.9832         calculate D2E/DX2 analytically  !
 ! D111  D(13,34,35,40)         -2.7376         calculate D2E/DX2 analytically  !
 ! D112  D(36,34,35,40)        177.367          calculate D2E/DX2 analytically  !
 ! D113  D(10,41,44,47)        178.4858         calculate D2E/DX2 analytically  !
 ! D114  D(43,41,44,47)         -2.0711         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    255 maximum allowed number of steps=    282.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 18:21:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170369    3.173820   -0.068770
      2          6           0       -3.426102    1.740114   -0.528881
      3          1           0       -2.155586    3.343973    0.277656
      4          1           0       -3.847461    3.443988    0.737191
      5          1           0       -3.341929    3.855837   -0.894560
      6          6           0       -4.857071    1.610624   -1.039056
      7          1           0       -5.578582    1.753950   -0.239790
      8          1           0       -5.049415    0.648754   -1.500032
      9          1           0       -5.033557    2.374316   -1.788913
     10          6           0       -3.092366    0.753946    0.616020
     11          1           0       -2.750450    1.506395   -1.346849
     12          1           0       -3.619755    1.068061    1.510399
     13          6           0        3.670356   -0.039887    0.305527
     14          6           0        4.806083    0.989219    0.154419
     15          6           0        6.088170    0.326825   -0.338959
     16          1           0        6.356944   -0.529581    0.270985
     17          1           0        6.901925    1.041200   -0.289870
     18          1           0        6.013202    0.005987   -1.374746
     19          6           0        4.413635    2.186115   -0.706070
     20          1           0        5.000302    1.349380    1.161027
     21          1           0        5.221155    2.909089   -0.700142
     22          1           0        3.523412    2.686973   -0.338516
     23          1           0        4.246288    1.910739   -1.744296
     24          1           0        3.993434   -0.843812    0.957528
     25         29           0       -0.625207   -0.836369    0.005233
     26         17           0        0.638391   -2.520883   -0.896303
     27          8           0       -0.285243   -1.685340    1.854383
     28          8           0       -0.712438    0.150506   -1.805449
     29          1           0       -0.776558   -0.425357   -2.566219
     30          1           0        0.018697    0.743221   -1.975491
     31          1           0        0.234162   -2.484508    1.772420
     32          1           0       -0.959241   -1.856903    2.510041
     33          7           0        3.312652   -0.672756   -0.992723
     34          6           0        2.398397    0.555093    0.878849
     35          8           0        2.451626    1.039789    2.092856
     36          8           0        1.376192    0.587279    0.251055
     37          1           0        3.058614    0.019234   -1.689249
     38          1           0        4.092663   -1.206610   -1.359062
     39          1           0        2.509938   -1.312395   -0.907994
     40          1           0        3.300602    0.929973    2.521456
     41          6           0       -3.529512   -0.661369    0.308925
     42          7           0       -1.636743    0.718342    0.871419
     43          8           0       -2.782368   -1.503911   -0.127091
     44          8           0       -4.789137   -0.891106    0.570327
     45          1           0       -1.461859    0.695015    1.864833
     46          1           0       -1.209446    1.573067    0.550677
     47          1           0       -5.016868   -1.794111    0.335365
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527290   0.000000
     3  H    1.085701   2.199335   0.000000
     4  H    1.086746   2.164178   1.756023   0.000000
     5  H    1.084670   2.148742   1.744564   1.757212   0.000000
     6  C    2.495997   1.524703   3.469330   2.745103   2.712474
     7  H    2.800851   2.171851   3.809570   2.609119   3.138355
     8  H    3.457641   2.183883   4.335738   3.776664   3.683407
     9  H    2.658866   2.138645   3.673372   2.988683   2.419995
    10  C    2.516110   1.547484   2.774939   2.796637   3.459171
    11  H    2.142457   1.086371   2.523801   3.049741   2.464608
    12  H    2.670195   2.155880   2.973755   2.508930   3.692250
    13  C    7.567267   7.363719   6.737424   8.297065   8.111043
    14  C    8.273215   8.294553   7.350163   9.013841   8.701032
    15  C    9.690146   9.620542   8.800165  10.468599  10.084115
    16  H   10.227429  10.074686   9.352413  10.960679  10.707872
    17  H   10.297964  10.354407   9.362871  11.062438  10.640694
    18  H    9.801975   9.634477   8.977844  10.654239  10.127705
    19  C    7.674557   7.854412   6.742627   8.480033   7.935507
    20  H    8.461728   8.603066   7.481008   9.102194   8.949893
    21  H    8.419405   8.727593   7.453960   9.197382   8.617455
    22  H    6.716881   7.016304   5.749986   7.487322   6.986296
    23  H    7.707760   7.769937   6.864870   8.603337   7.879498
    24  H    8.277362   7.995974   7.470624   8.939430   8.906429
    25  Cu   4.750257   3.842988   4.459993   5.407415   5.496090
    26  Cl   6.900805   5.900101   6.601592   7.640082   7.517015
    27  O    5.969414   5.222899   5.592695   6.344093   6.899613
    28  O    4.265900   3.394179   4.076792   5.209646   4.633942
    29  H    4.992160   3.982473   4.919064   5.942625   5.263477
    30  H    4.439993   3.866926   4.070392   5.440585   4.706442
    31  H    6.855471   6.044911   6.474288   7.271754   7.752495
    32  H    6.070216   5.315918   5.784799   6.291602   7.064270
    33  N    7.594695   7.172719   6.902869   8.438448   8.049922
    34  C    6.226304   6.108254   5.373830   6.883061   6.855015
    35  O    6.390113   6.473920   5.461741   6.877245   7.100708
    36  O    5.240582   4.999936   4.480349   5.973581   5.852911
    37  H    7.167817   6.808775   6.489259   8.081486   7.504532
    38  H    8.579315   8.118141   7.901093   9.437580   9.006514
    39  H    7.286721   6.685664   6.697361   8.108411   7.807378
    40  H    7.322403   7.430305   6.374325   7.784515   8.022036
    41  C    3.870441   2.545532   4.234550   4.139862   4.678538
    42  N    3.043901   2.491318   2.741476   3.512042   3.983744
    43  O    4.694157   3.331595   4.904962   5.134502   5.443254
    44  O    4.421818   3.160608   4.995712   4.439328   5.174338
    45  H    3.578030   3.268080   3.165022   3.810450   4.597794
    46  H    2.606021   2.471217   2.026285   3.239484   3.441981
    47  H    5.315376   3.970920   5.881341   5.382068   6.019971
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086253   0.000000
     8  H    1.083831   1.757750   0.000000
     9  H    1.084739   1.755474   1.749648   0.000000
    10  C    2.566585   2.813128   2.884230   3.489631   0.000000
    11  H    2.131538   3.047162   2.458506   2.482194   2.129775
    12  H    2.885316   2.714886   3.358934   3.819764   1.084768
    13  C    8.789147   9.437059   8.931331   9.272171   6.816230
    14  C    9.756386  10.420244   9.999198  10.124897   7.915423
    15  C   11.042490  11.754132  11.202568  11.401202   9.239949
    16  H   11.491337  12.162738  11.603017  11.933956   9.542324
    17  H   11.796589  12.500943  12.018862  12.102895  10.039373
    18  H   10.993197  11.777646  11.081983  11.305370   9.350613
    19  C    9.294518  10.012421   9.619936   9.510910   7.754939
    20  H   10.103287  10.678893  10.419641  10.508614   8.132825
    21  H   10.167178  10.871090  10.546732  10.326206   8.688588
    22  H    8.478312   9.150223   8.888015   8.684649   6.958179
    23  H    9.135567   9.940633   9.384155   9.291524   7.795198
    24  H    9.399045   9.990267   9.488966   9.969245   7.271727
    25  Cu   4.998699   5.595151   4.903573   5.741168   2.998172
    26  Cl   6.876760   7.573372   6.539283   7.545245   5.189429
    27  O    6.335375   6.650843   6.276737   7.231936   3.919643
    28  O    4.460637   5.357395   4.376174   4.859802   3.448436
    29  H    4.809161   5.763774   4.532965   5.154068   4.108572
    30  H    5.040081   5.946744   5.091242   5.312302   4.049044
    31  H    7.113027   7.470041   6.960062   8.002508   4.784416
    32  H    6.309747   6.475966   6.252082   7.279030   3.867049
    33  N    8.482944   9.247154   8.481033   8.920637   6.756315
    34  C    7.578543   8.143759   7.819063   8.103115   5.500645
    35  O    7.971937   8.392586   8.326306   8.536806   5.744441
    36  O    6.447107   7.069012   6.660218   6.959874   4.486534
    37  H    8.100206   8.928120   8.134632   8.428498   6.609737
    38  H    9.388128  10.175985   9.329514   9.813037   7.705152
    39  H    7.926792   8.676009   7.832013   8.442285   6.162645
    40  H    8.926823   9.335059   9.272229   9.493346   6.673209
    41  C    2.956589   3.214583   2.701639   3.984778   1.512786
    42  N    3.849233   4.224377   4.156315   4.621467   1.478288
    43  O    3.851805   4.294784   3.414445   4.782274   2.397130
    44  O    2.975463   2.876775   2.593318   4.035931   2.363750
    45  H    4.560524   4.743226   4.918843   5.378377   2.054643
    46  H    3.979174   4.443749   4.450295   4.554065   2.054414
    47  H    3.675158   3.638003   3.055705   4.678527   3.205475
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.018558   0.000000
    13  C    6.807943   7.471612   0.000000
    14  C    7.721559   8.534614   1.540055   0.000000
    15  C    8.973763   9.910266   2.528965   1.525102   0.000000
    16  H    9.471389  10.179545   2.731071   2.173824   1.085220
    17  H    9.721212  10.674617   3.459232   2.143047   1.083946
    18  H    8.891209  10.111673   2.883461   2.182253   1.086928
    19  C    7.224731   8.408218   2.555558   1.525456   2.528991
    20  H    8.147899   8.631720   2.104923   1.086599   2.116373
    21  H    8.119869   9.297180   3.480346   2.142069   2.747773
    22  H    6.463114   7.554085   2.805735   2.184170   3.485439
    23  H    7.019672   8.554401   2.887631   2.183504   2.806472
    24  H    7.504239   7.869026   1.084334   2.159950   2.727488
    25  Cu   3.439960   3.854828   4.379089   5.731836   6.822091
    26  Cl   5.282632   6.066675   4.097871   5.549278   6.174153
    27  O    5.149010   4.338031   4.555572   5.997061   7.034199
    28  O    2.490430   4.504359   4.868403   5.915961   6.959163
    29  H    3.019069   5.189690   5.307594   6.369362   7.256098
    30  H    2.940374   5.049285   4.376176   5.245579   6.300010
    31  H    5.879205   5.248055   4.464905   5.965498   6.828684
    32  H    5.421790   4.078362   5.440092   6.847505   7.908949
    33  N    6.452543   7.573264   1.487928   2.511659   3.021601
    34  C    5.689405   6.072903   1.516766   2.551513   3.892247
    35  O    6.253870   6.099321   2.417757   3.050174   4.432437
    36  O    4.519651   5.174610   2.378969   3.454714   4.755911
    37  H    6.006173   7.479198   2.087308   2.719123   3.331082
    38  H    7.361300   8.537525   2.076160   2.760663   2.715526
    39  H    5.984133   7.006307   2.106770   3.420297   3.976756
    40  H    7.204948   6.995187   2.446975   2.805859   4.039344
    41  C    2.836851   2.107750   7.226642   8.498850   9.689999
    42  N    2.604243   2.112566   5.390774   6.488256   7.828958
    43  O    3.248195   3.161903   6.630850   7.992467   9.059963
    44  O    3.685081   2.467696   8.506334   9.786565  10.982985
    45  H    3.554392   2.218401   5.413977   6.503781   7.873703
    46  H    2.445351   2.643045   5.145307   6.056772   7.456525
    47  H    4.342791   3.394799   8.862621  10.211270  11.325853
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.754684   0.000000
    18  H    1.764489   1.743115   0.000000
    19  C    3.479381   2.770495   2.785444   0.000000
    20  H    2.482569   2.411690   3.043159   2.128463   0.000000
    21  H    3.749341   2.546040   3.083899   1.083889   2.438323
    22  H    4.329736   3.758362   3.802698   1.085565   2.493790
    23  H    3.804128   3.150216   2.624239   1.087083   3.053615
    24  H    2.481182   3.683557   3.200175   3.482037   2.421835
    25  Cu   6.993938   7.763380   6.832450   5.918724   6.144893
    26  Cl   6.166822   7.231048   5.958404   6.036927   6.183673
    27  O    6.925430   7.980428   7.277243   6.604812   6.134106
    28  O    7.399342   7.814655   6.740966   5.623963   6.547723
    29  H    7.677724   8.141969   6.906990   6.100659   7.100293
    30  H    6.843979   7.092879   6.069473   4.796754   5.917902
    31  H    6.600341   7.819381   7.035945   6.739854   6.147242
    32  H    7.765418   8.833823   8.196151   7.453668   6.900452
    33  N    3.299268   4.039125   2.810623   3.076927   3.402328
    34  C    4.149230   4.678030   4.295000   3.038649   2.735037
    35  O    4.586245   5.048024   5.077188   3.605209   2.731282
    36  O    5.104475   5.570670   4.948029   3.563485   3.813531
    37  H    3.875912   4.215888   2.971309   2.738265   3.696419
    38  H    2.870956   3.753368   2.271367   3.469871   3.702397
    39  H    4.099054   5.021059   3.772114   3.988033   4.191397
    40  H    4.066466   4.570060   4.836563   3.637810   2.217126
    41  C    9.887407  10.586415   9.713058   8.498939   8.804937
    42  N    8.112759   8.623322   8.004646   6.422609   6.673264
    43  O    9.199718  10.014470   9.011020   8.107649   8.388711
    44  O   11.155959  11.880853  11.012657   9.787211  10.059912
    45  H    8.073021   8.643811   8.175951   6.584402   6.533227
    46  H    7.858092   8.172132   7.637384   5.794332   6.243679
    47  H   11.444072  12.267336  11.306073  10.288886  10.531237
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.749983   0.000000
    23  H    1.742793   1.761053   0.000000
    24  H    4.282457   3.790395   3.866696   0.000000
    25  Cu   6.978965   5.453727   5.859942   4.715800   0.000000
    26  Cl   7.108080   5.979652   5.777135   4.183966   2.290641
    27  O    7.612805   6.199337   6.813006   4.451920   2.062931
    28  O    6.636189   5.150532   5.262236   5.546886   2.064001
    29  H    7.111493   5.756648   5.600168   5.945143   2.608487
    30  H    5.777808   4.329075   4.391933   5.188430   2.613998
    31  H    7.750777   6.482240   6.912499   4.181873   2.564727
    32  H    8.439031   6.989654   7.706623   5.288255   2.725276
    33  N    4.069103   3.429313   2.847979   2.072728   4.065639
    34  C    4.000309   2.700472   3.483298   2.123033   3.441156
    35  O    4.354930   3.126261   4.324708   2.685907   4.164738
    36  O    4.591222   3.060533   3.737703   3.065466   2.468360
    37  H    3.742483   3.026111   2.234142   2.936693   4.144136
    38  H    4.318176   4.065163   3.144816   2.346925   4.925107
    39  H    5.021437   4.164898   3.755383   2.429095   3.299957
    40  H    4.240769   3.363946   4.478042   2.464183   4.986313
    41  C    9.504765   7.834176   8.443608   7.553058   2.925379
    42  N    7.368849   5.653906   6.547811   5.843512   2.047098
    43  O    9.157474   7.574369   7.979799   6.893738   2.261961
    44  O   10.782464   9.095445   9.738928   8.791229   4.202456
    45  H    7.492923   5.803066   6.861978   5.740332   2.550144
    46  H    6.685965   4.942813   5.928403   5.751243   2.538548
    47  H   11.314127   9.668020  10.191024   9.081613   4.506988
                   26         27         28         29         30
    26  Cl   0.000000
    27  O    3.019521   0.000000
    28  O    3.128515   4.116697   0.000000
    29  H    3.030170   4.622842   0.956295   0.000000
    30  H    3.493285   4.545132   0.956443   1.531981   0.000000
    31  H    2.699409   0.956645   4.543181   4.907693   4.950909
    32  H    3.820534   0.955821   4.765927   5.277415   5.276079
    33  N    3.252160   4.698530   4.188035   4.388477   3.717656
    34  C    3.963636   3.629481   4.128734   4.786451   3.720970
    35  O    4.990118   3.869580   5.098912   5.854469   4.749583
    36  O    3.394326   3.239726   2.963504   3.687383   2.612397
    37  H    3.597004   5.161810   3.775125   3.959202   3.138023
    38  H    3.724709   5.451740   5.012985   5.077095   4.558402
    39  H    2.227839   3.947512   3.650919   3.786503   3.401674
    40  H    5.538669   4.488110   5.952660   6.659173   5.570306
    41  C    4.720358   3.736608   3.614640   3.987595   4.447608
    42  N    4.335165   2.927534   2.888321   3.723617   3.293326
    43  O    3.650686   3.192928   3.136653   3.337049   4.038830
    44  O    5.853652   4.750228   4.832054   5.114258   5.680447
    45  H    4.730425   2.655301   3.785379   4.621590   4.116122
    46  H    4.718970   3.629190   2.796789   3.727751   2.928908
    47  H    5.833280   4.970666   5.185821   5.317227   6.093851
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.536940   0.000000
    33  N    4.517252   5.649834   0.000000
    34  C    3.836868   4.444350   2.417903   0.000000
    35  O    4.176182   4.494317   3.632489   1.308272   0.000000
    36  O    3.613123   4.065869   2.623842   1.200027   2.180265
    37  H    5.121465   6.107134   1.014167   2.705210   3.964125
    38  H    5.131007   6.396450   1.013717   3.313967   4.433401
    39  H    3.706430   4.900475   1.029887   2.587037   3.813302
    40  H    4.650031   5.090488   3.862427   1.911195   0.957349
    41  C    4.430677   3.588942   6.964885   6.078215   6.469185
    42  N    3.817111   3.126656   5.468701   4.038448   4.279018
    43  O    3.697183   3.225347   6.212037   5.664957   6.228424
    44  O    5.405321   4.400382   8.254077   7.338073   7.646901
    45  H    3.604774   2.679777   5.729955   3.986643   3.935255
    46  H    4.476670   3.958081   5.279695   3.763044   4.008260
    47  H    5.487722   4.604074   8.508946   7.797454   8.179130
                   36         37         38         39         40
    36  O    0.000000
    37  H    2.630209   0.000000
    38  H    3.631767   1.637368   0.000000
    39  H    2.497506   1.638487   1.649143   0.000000
    40  H    2.995916   4.314863   4.500085   4.173067   0.000000
    41  C    5.062450   6.918043   7.821574   6.195134   7.353783
    42  N    3.078929   5.393714   6.442560   4.948249   5.210066
    43  O    4.670085   6.235173   6.990865   5.353036   7.066903
    44  O    6.348137   8.217153   9.094419   7.459183   8.518633
    45  H    3.266561   5.789892   6.697939   5.243418   4.813252
    46  H    2.783357   5.064386   6.283794   4.928228   4.963675
    47  H    6.822708   8.520604   9.284384   7.644004   9.021083
                   41         42         43         44         45
    41  C    0.000000
    42  N    2.408854   0.000000
    43  O    1.207564   2.692190   0.000000
    44  O    1.306815   3.552262   2.211118   0.000000
    45  H    2.921612   1.008960   3.247581   3.906700   0.000000
    46  H    3.230148   1.007975   3.521540   4.345886   1.600529
    47  H    1.869768   4.245588   2.300233   0.960462   4.601425
                   46         47
    46  H    0.000000
    47  H    5.087309   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170369    3.173820   -0.068770
      2          6           0       -3.426102    1.740114   -0.528881
      3          1           0       -2.155586    3.343973    0.277656
      4          1           0       -3.847461    3.443988    0.737191
      5          1           0       -3.341929    3.855837   -0.894560
      6          6           0       -4.857071    1.610624   -1.039056
      7          1           0       -5.578582    1.753950   -0.239790
      8          1           0       -5.049415    0.648754   -1.500032
      9          1           0       -5.033557    2.374316   -1.788913
     10          6           0       -3.092366    0.753946    0.616020
     11          1           0       -2.750450    1.506395   -1.346849
     12          1           0       -3.619755    1.068061    1.510399
     13          6           0        3.670356   -0.039887    0.305527
     14          6           0        4.806083    0.989219    0.154419
     15          6           0        6.088170    0.326825   -0.338959
     16          1           0        6.356944   -0.529581    0.270985
     17          1           0        6.901925    1.041200   -0.289870
     18          1           0        6.013202    0.005987   -1.374746
     19          6           0        4.413635    2.186115   -0.706070
     20          1           0        5.000302    1.349380    1.161027
     21          1           0        5.221155    2.909089   -0.700142
     22          1           0        3.523412    2.686973   -0.338516
     23          1           0        4.246288    1.910739   -1.744296
     24          1           0        3.993434   -0.843812    0.957528
     25         29           0       -0.625207   -0.836369    0.005233
     26         17           0        0.638391   -2.520883   -0.896303
     27          8           0       -0.285243   -1.685340    1.854383
     28          8           0       -0.712438    0.150506   -1.805449
     29          1           0       -0.776558   -0.425357   -2.566219
     30          1           0        0.018697    0.743221   -1.975491
     31          1           0        0.234162   -2.484508    1.772420
     32          1           0       -0.959241   -1.856903    2.510041
     33          7           0        3.312652   -0.672756   -0.992723
     34          6           0        2.398397    0.555093    0.878849
     35          8           0        2.451626    1.039789    2.092856
     36          8           0        1.376192    0.587279    0.251055
     37          1           0        3.058614    0.019234   -1.689249
     38          1           0        4.092663   -1.206610   -1.359062
     39          1           0        2.509938   -1.312395   -0.907994
     40          1           0        3.300602    0.929973    2.521456
     41          6           0       -3.529512   -0.661369    0.308925
     42          7           0       -1.636743    0.718342    0.871419
     43          8           0       -2.782368   -1.503911   -0.127091
     44          8           0       -4.789137   -0.891106    0.570327
     45          1           0       -1.461859    0.695015    1.864833
     46          1           0       -1.209446    1.573067    0.550677
     47          1           0       -5.016868   -1.794111    0.335365
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4611728      0.1397951      0.1247980
 Leave Link  202 at Wed Mar 24 18:21:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2583.1976410499 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3169
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     207
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    418.623 Ang**2
 GePol: Cavity volume                                =    460.125 Ang**3
 Leave Link  301 at Wed Mar 24 18:21:05 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  3.23D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   675   675   675   675   675 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Mar 24 18:21:06 2021, MaxMem=  4294967296 cpu:        18.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 24 18:21:07 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.12027189588    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Mar 24 18:21:12 2021, MaxMem=  4294967296 cpu:        89.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30127683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3150.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.19D-15 for   2618    195.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    781.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.87D-12 for   1927   1879.
 E= -3056.90586873444    
 DIIS: error= 6.60D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.90586873444     IErMin= 1 ErrMin= 6.60D-02
 ErrMax= 6.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 1.49D+01
 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.181 Goal=   None    Shift=    0.000
 Gap=     0.352 Goal=   None    Shift=    0.000
 GapD=    0.352 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.42D-02 MaxDP=8.05D+00              OVMax= 7.25D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.06D-03    CP:  1.12D+00
 E= -3057.46011493943     Delta-E=       -0.554246204989 Rises=F Damp=T
 DIIS: error= 3.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.46011493943     IErMin= 2 ErrMin= 3.21D-02
 ErrMax= 3.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D+00 BMatP= 1.49D+01
 IDIUse=3 WtCom= 6.79D-01 WtEn= 3.21D-01
 Coeff-Com: -0.436D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.296D+00 0.130D+01
 Gap=     0.414 Goal=   None    Shift=    0.000
 Gap=     0.015 Goal=   None    Shift=    0.000
 RMSDP=4.30D-03 MaxDP=5.34D-01 DE=-5.54D-01 OVMax= 7.52D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.24D-03    CP:  1.11D+00  1.13D+00
 E= -3058.31563791606     Delta-E=       -0.855522976624 Rises=F Damp=F
 DIIS: error= 7.67D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.31563791606     IErMin= 3 ErrMin= 7.67D-03
 ErrMax= 7.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-01 BMatP= 3.15D+00
 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.67D-02
 Coeff-Com:  0.111D-01 0.183D+00 0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.102D-01 0.169D+00 0.821D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.28D-03 MaxDP=6.19D-01 DE=-8.56D-01 OVMax= 5.08D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.58D-03    CP:  1.07D+00  8.64D-01  9.00D-01
 E= -3058.36769678826     Delta-E=       -0.052058872203 Rises=F Damp=F
 DIIS: error= 4.08D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.36769678826     IErMin= 4 ErrMin= 4.08D-03
 ErrMax= 4.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 3.77D-01
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02
 Coeff-Com:  0.136D-01-0.118D-01 0.378D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.171D+00 0.829D+00
 Coeff:      0.130D-01-0.113D-01 0.370D+00 0.629D+00
 Gap=     0.357 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.14D-04 MaxDP=3.37D-01 DE=-5.21D-02 OVMax= 1.80D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.49D-04    CP:  1.09D+00  9.69D-01  9.67D-01  8.03D-01
 E= -3058.38916796460     Delta-E=       -0.021471176336 Rises=F Damp=F
 DIIS: error= 1.47D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38916796460     IErMin= 5 ErrMin= 1.47D-03
 ErrMax= 1.47D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-03 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
 Coeff-Com: -0.154D-01 0.182D-01 0.796D-01 0.205D+00 0.712D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.152D-01 0.179D-01 0.784D-01 0.202D+00 0.717D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=8.11D-02 DE=-2.15D-02 OVMax= 7.58D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  1.09D+00  9.65D-01  9.56D-01  8.39D-01  7.30D-01
 E= -3058.39018315320     Delta-E=       -0.001015188601 Rises=F Damp=F
 DIIS: error= 5.81D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39018315320     IErMin= 6 ErrMin= 5.81D-04
 ErrMax= 5.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 6.26D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.81D-03
 Coeff-Com: -0.147D-01 0.190D-01-0.116D-01 0.114D-01 0.302D+00 0.694D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.146D-01 0.189D-01-0.115D-01 0.113D-01 0.301D+00 0.695D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.80D-04 MaxDP=6.47D-02 DE=-1.02D-03 OVMax= 5.10D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.98D-05    CP:  1.09D+00  9.84D-01  9.53D-01  8.63D-01  8.06D-01
                    CP:  8.61D-01
 E= -3058.39044603980     Delta-E=       -0.000262886607 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39044603980     IErMin= 7 ErrMin= 2.74D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.11D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
 Coeff-Com: -0.399D-02 0.513D-02-0.190D-01-0.330D-01-0.315D-01 0.242D+00
 Coeff-Com:  0.840D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.398D-02 0.511D-02-0.189D-01-0.330D-01-0.314D-01 0.241D+00
 Coeff:      0.841D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=3.63D-02 DE=-2.63D-04 OVMax= 4.63D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  1.09D+00  9.96D-01  9.52D-01  8.74D-01  8.37D-01
                    CP:  9.49D-01  1.14D+00
 E= -3058.39052186395     Delta-E=       -0.000075824148 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39052186395     IErMin= 8 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.58D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.191D-02-0.256D-02-0.494D-02-0.162D-01-0.884D-01-0.746D-01
 Coeff-Com:  0.356D+00 0.829D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.191D-02-0.255D-02-0.493D-02-0.162D-01-0.882D-01-0.745D-01
 Coeff:      0.355D+00 0.829D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=4.04D-03 DE=-7.58D-05 OVMax= 3.80D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  1.09D+00  9.99D-01  9.49D-01  8.78D-01  8.28D-01
                    CP:  1.02D+00  1.25D+00  1.00D+00
 E= -3058.39055005040     Delta-E=       -0.000028186444 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39055005040     IErMin= 9 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 3.59D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.378D-03-0.397D-03 0.155D-02 0.199D-02-0.208D-02-0.274D-01
 Coeff-Com: -0.410D-01 0.933D-01 0.974D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.377D-03-0.396D-03 0.155D-02 0.199D-02-0.208D-02-0.274D-01
 Coeff:     -0.410D-01 0.932D-01 0.974D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.85D-06 MaxDP=1.64D-03 DE=-2.82D-05 OVMax= 2.57D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  1.09D+00  9.99D-01  9.49D-01  8.77D-01  8.24D-01
                    CP:  1.01D+00  1.29D+00  1.10D+00  1.18D+00
 E= -3058.39056388737     Delta-E=       -0.000013836976 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39056388737     IErMin=10 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 9.03D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com: -0.565D-03 0.817D-03 0.224D-02 0.584D-02 0.230D-01 0.784D-02
 Coeff-Com: -0.114D+00-0.218D+00 0.905D-01 0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.564D-03 0.816D-03 0.224D-02 0.584D-02 0.229D-01 0.783D-02
 Coeff:     -0.114D+00-0.218D+00 0.903D-01 0.120D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=2.25D-03 DE=-1.38D-05 OVMax= 3.33D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.91D-06    CP:  1.09D+00  1.00D+00  9.49D-01  8.78D-01  8.24D-01
                    CP:  1.02D+00  1.29D+00  1.22D+00  1.63D+00  1.43D+00
 E= -3058.39058038042     Delta-E=       -0.000016493049 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39058038042     IErMin=11 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-06 BMatP= 6.97D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.120D-03 0.373D-04-0.741D-03-0.837D-03 0.329D-02 0.178D-01
 Coeff-Com:  0.702D-02-0.937D-01-0.800D+00 0.136D+00 0.173D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.120D-03 0.372D-04-0.740D-03-0.836D-03 0.328D-02 0.178D-01
 Coeff:      0.701D-02-0.936D-01-0.799D+00 0.136D+00 0.173D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=3.97D-03 DE=-1.65D-05 OVMax= 6.00D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.23D-06    CP:  1.09D+00  1.00D+00  9.48D-01  8.81D-01  8.27D-01
                    CP:  1.04D+00  1.30D+00  1.36D+00  2.10D+00  2.58D+00
                    CP:  2.82D+00
 E= -3058.39060531699     Delta-E=       -0.000024936568 Rises=F Damp=F
 DIIS: error= 8.75D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39060531699     IErMin=12 ErrMin= 8.75D-05
 ErrMax= 8.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 5.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-03-0.108D-02-0.331D-02-0.730D-02-0.115D-01 0.218D-01
 Coeff-Com:  0.105D+00 0.118D+00-0.485D+00-0.112D+01 0.648D+00 0.174D+01
 Coeff:      0.686D-03-0.108D-02-0.331D-02-0.730D-02-0.115D-01 0.218D-01
 Coeff:      0.105D+00 0.118D+00-0.485D+00-0.112D+01 0.648D+00 0.174D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=3.05D-03 DE=-2.49D-05 OVMax= 9.32D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  1.09D+00  1.00D+00  9.48D-01  8.84D-01  8.31D-01
                    CP:  1.06D+00  1.32D+00  1.49D+00  2.64D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00
 E= -3058.39063173200     Delta-E=       -0.000026415009 Rises=F Damp=F
 DIIS: error= 4.85D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.39063173200     IErMin=13 ErrMin= 4.85D-05
 ErrMax= 4.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-03-0.418D-03-0.484D-03-0.145D-02 0.365D-03 0.758D-02
 Coeff-Com:  0.241D-01 0.558D-01 0.222D+00-0.280D+00-0.803D+00 0.420D+00
 Coeff-Com:  0.136D+01
 Coeff:      0.318D-03-0.418D-03-0.484D-03-0.145D-02 0.365D-03 0.758D-02
 Coeff:      0.241D-01 0.558D-01 0.222D+00-0.280D+00-0.803D+00 0.420D+00
 Coeff:      0.136D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=2.12D-03 DE=-2.64D-05 OVMax= 6.87D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.63D-06    CP:  1.09D+00  1.00D+00  9.49D-01  8.87D-01  8.36D-01
                    CP:  1.09D+00  1.31D+00  1.55D+00  2.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00
 E= -3058.39064082674     Delta-E=       -0.000009094744 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.39064082674     IErMin=14 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04 0.612D-04 0.639D-03 0.106D-02 0.123D-02-0.373D-02
 Coeff-Com: -0.898D-02 0.988D-02 0.177D+00 0.101D+00-0.445D+00-0.218D+00
 Coeff-Com:  0.559D+00 0.825D+00
 Coeff:     -0.125D-04 0.612D-04 0.639D-03 0.106D-02 0.123D-02-0.373D-02
 Coeff:     -0.898D-02 0.988D-02 0.177D+00 0.101D+00-0.445D+00-0.218D+00
 Coeff:      0.559D+00 0.825D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.71D-06 MaxDP=1.09D-03 DE=-9.09D-06 OVMax= 2.06D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.10D+00  1.00D+00  9.49D-01  8.87D-01  8.37D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.45D+00
 E= -3058.39064177688     Delta-E=       -0.000000950133 Rises=F Damp=F
 DIIS: error= 9.28D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.39064177688     IErMin=15 ErrMin= 9.28D-06
 ErrMax= 9.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 3.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-04 0.131D-03 0.297D-03 0.613D-03-0.456D-03-0.369D-02
 Coeff-Com: -0.693D-02-0.673D-02-0.285D-01 0.671D-01 0.116D+00-0.129D+00
 Coeff-Com: -0.212D+00 0.211D+00 0.992D+00
 Coeff:     -0.884D-04 0.131D-03 0.297D-03 0.613D-03-0.456D-03-0.369D-02
 Coeff:     -0.693D-02-0.673D-02-0.285D-01 0.671D-01 0.116D+00-0.129D+00
 Coeff:     -0.212D+00 0.211D+00 0.992D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=3.04D-04 DE=-9.50D-07 OVMax= 6.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.33D-07    CP:  1.10D+00  1.00D+00  9.49D-01  8.88D-01  8.38D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.19D+00  1.63D+00  1.31D+00
 E= -3058.39064193218     Delta-E=       -0.000000155299 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.39064193218     IErMin=16 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 9.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-05 0.772D-06 0.434D-04 0.884D-04-0.573D-03-0.144D-02
 Coeff-Com: -0.134D-02-0.158D-02-0.255D-01 0.622D-02 0.953D-01-0.117D-01
 Coeff-Com: -0.174D+00-0.569D-01 0.475D+00 0.696D+00
 Coeff:     -0.611D-05 0.772D-06 0.434D-04 0.884D-04-0.573D-03-0.144D-02
 Coeff:     -0.134D-02-0.158D-02-0.255D-01 0.622D-02 0.953D-01-0.117D-01
 Coeff:     -0.174D+00-0.569D-01 0.475D+00 0.696D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.32D-07 MaxDP=1.41D-04 DE=-1.55D-07 OVMax= 1.63D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.01D-07    CP:  1.10D+00  1.00D+00  9.49D-01  8.88D-01  8.38D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.21D+00  1.70D+00  1.42D+00
                    CP:  1.03D+00
 E= -3058.39064198299     Delta-E=       -0.000000050811 Rises=F Damp=F
 DIIS: error= 6.01D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.39064198299     IErMin=17 ErrMin= 6.01D-06
 ErrMax= 6.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 4.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04-0.185D-04-0.125D-03-0.209D-03 0.429D-03 0.167D-02
 Coeff-Com:  0.121D-02-0.247D-02 0.185D-02-0.402D-02-0.252D-01 0.252D-01
 Coeff-Com:  0.511D-01-0.649D-01-0.282D+00 0.280D-01 0.127D+01
 Coeff:      0.128D-04-0.185D-04-0.125D-03-0.209D-03 0.429D-03 0.167D-02
 Coeff:      0.121D-02-0.247D-02 0.185D-02-0.402D-02-0.252D-01 0.252D-01
 Coeff:      0.511D-01-0.649D-01-0.282D+00 0.280D-01 0.127D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.55D-07 MaxDP=1.86D-04 DE=-5.08D-08 OVMax= 2.15D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.10D+00  1.00D+00  9.49D-01  8.88D-01  8.38D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  1.72D+00  1.50D+00
                    CP:  1.28D+00  1.72D+00
 E= -3058.39064203791     Delta-E=       -0.000000054920 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.39064203791     IErMin=18 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.792D-05-0.676D-05-0.210D-04-0.466D-04 0.416D-03 0.102D-02
 Coeff-Com:  0.128D-02 0.240D-02 0.202D-01-0.790D-02-0.688D-01 0.120D-01
 Coeff-Com:  0.130D+00 0.273D-01-0.412D+00-0.557D+00 0.705D-01 0.178D+01
 Coeff:      0.792D-05-0.676D-05-0.210D-04-0.466D-04 0.416D-03 0.102D-02
 Coeff:      0.128D-02 0.240D-02 0.202D-01-0.790D-02-0.688D-01 0.120D-01
 Coeff:      0.130D+00 0.273D-01-0.412D+00-0.557D+00 0.705D-01 0.178D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.13D-07 MaxDP=1.32D-04 DE=-5.49D-08 OVMax= 4.06D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  1.10D+00  1.00D+00  9.49D-01  8.88D-01  8.39D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  1.74D+00  1.62D+00
                    CP:  1.70D+00  3.00D+00  2.22D+00
 E= -3058.39064211156     Delta-E=       -0.000000073655 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.39064211156     IErMin=19 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04 0.218D-04 0.105D-03 0.174D-03-0.228D-03-0.109D-02
 Coeff-Com: -0.724D-03 0.279D-02-0.451D-04-0.379D-02 0.112D-01-0.785D-02
 Coeff-Com: -0.174D-01 0.382D-01 0.111D+00-0.112D+00-0.955D+00 0.401D+00
 Coeff-Com:  0.153D+01
 Coeff:     -0.146D-04 0.218D-04 0.105D-03 0.174D-03-0.228D-03-0.109D-02
 Coeff:     -0.724D-03 0.279D-02-0.451D-04-0.379D-02 0.112D-01-0.785D-02
 Coeff:     -0.174D-01 0.382D-01 0.111D+00-0.112D+00-0.955D+00 0.401D+00
 Coeff:      0.153D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.37D-07 MaxDP=1.73D-04 DE=-7.37D-08 OVMax= 4.39D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  1.10D+00  1.00D+00  9.49D-01  8.88D-01  8.39D-01
                    CP:  1.10D+00  1.32D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00  1.76D+00  1.72D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  2.47D+00
 E= -3058.39064215959     Delta-E=       -0.000000048029 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39064215959     IErMin=20 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 8.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-05 0.310D-05 0.240D-04 0.332D-04-0.283D-03-0.734D-03
 Coeff-Com: -0.747D-03-0.251D-03-0.591D-02 0.175D-02 0.233D-01-0.433D-02
 Coeff-Com: -0.486D-01-0.211D-02 0.194D+00 0.231D+00-0.224D+00-0.765D+00
 Coeff-Com:  0.346D+00 0.126D+01
 Coeff:     -0.331D-05 0.310D-05 0.240D-04 0.332D-04-0.283D-03-0.734D-03
 Coeff:     -0.747D-03-0.251D-03-0.591D-02 0.175D-02 0.233D-01-0.433D-02
 Coeff:     -0.486D-01-0.211D-02 0.194D+00 0.231D+00-0.224D+00-0.765D+00
 Coeff:      0.346D+00 0.126D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.33D-07 MaxDP=1.42D-04 DE=-4.80D-08 OVMax= 2.67D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.39064217386     Delta-E=       -0.000000014274 Rises=F Damp=F
 DIIS: error= 7.44D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39064217386     IErMin=20 ErrMin= 7.44D-07
 ErrMax= 7.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 3.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.744D-06-0.232D-04-0.251D-04 0.182D-03 0.380D-03-0.408D-03
 Coeff-Com: -0.211D-02-0.828D-04 0.627D-02-0.206D-02-0.332D-02-0.197D-02
 Coeff-Com: -0.591D-02 0.848D-02 0.750D-01 0.264D+00-0.304D+00-0.435D+00
 Coeff-Com:  0.293D+00 0.111D+01
 Coeff:     -0.744D-06-0.232D-04-0.251D-04 0.182D-03 0.380D-03-0.408D-03
 Coeff:     -0.211D-02-0.828D-04 0.627D-02-0.206D-02-0.332D-02-0.197D-02
 Coeff:     -0.591D-02 0.848D-02 0.750D-01 0.264D+00-0.304D+00-0.435D+00
 Coeff:      0.293D+00 0.111D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=2.65D-05 DE=-1.43D-08 OVMax= 1.15D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00
 E= -3058.39064217676     Delta-E=       -0.000000002900 Rises=F Damp=F
 DIIS: error= 3.07D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39064217676     IErMin=20 ErrMin= 3.07D-07
 ErrMax= 3.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-04-0.270D-04 0.126D-03 0.390D-03 0.296D-03-0.404D-03
 Coeff-Com: -0.187D-03 0.494D-03-0.422D-02 0.116D-02 0.127D-01-0.107D-02
 Coeff-Com: -0.667D-01-0.744D-01 0.148D+00 0.231D+00-0.234D+00-0.443D+00
 Coeff-Com:  0.229D+00 0.120D+01
 Coeff:     -0.213D-04-0.270D-04 0.126D-03 0.390D-03 0.296D-03-0.404D-03
 Coeff:     -0.187D-03 0.494D-03-0.422D-02 0.116D-02 0.127D-01-0.107D-02
 Coeff:     -0.667D-01-0.744D-01 0.148D+00 0.231D+00-0.234D+00-0.443D+00
 Coeff:      0.229D+00 0.120D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.28D-05 DE=-2.90D-09 OVMax= 5.72D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.58D-08    CP:  1.00D+00  1.48D+00
 E= -3058.39064217764     Delta-E=       -0.000000000872 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39064217764     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.647D-07-0.149D-04-0.217D-05 0.135D-03 0.351D-03 0.495D-04
 Coeff-Com: -0.149D-02 0.429D-04 0.136D-02 0.153D-02-0.356D-03-0.118D-01
 Coeff-Com: -0.260D-01-0.259D-01 0.940D-01 0.524D-01-0.129D+00-0.203D+00
 Coeff-Com:  0.188D+00 0.106D+01
 Coeff:     -0.647D-07-0.149D-04-0.217D-05 0.135D-03 0.351D-03 0.495D-04
 Coeff:     -0.149D-02 0.429D-04 0.136D-02 0.153D-02-0.356D-03-0.118D-01
 Coeff:     -0.260D-01-0.259D-01 0.940D-01 0.524D-01-0.129D+00-0.203D+00
 Coeff:      0.188D+00 0.106D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.89D-08 MaxDP=1.28D-05 DE=-8.72D-10 OVMax= 1.44D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  1.63D+00  1.23D+00
 E= -3058.39064217770     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 5.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39064217770     IErMin=20 ErrMin= 5.39D-08
 ErrMax= 5.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04-0.283D-04-0.243D-04-0.141D-05-0.879D-04-0.207D-03
 Coeff-Com:  0.546D-03 0.277D-03-0.138D-02-0.734D-03 0.801D-02 0.796D-02
 Coeff-Com: -0.170D-01-0.316D-01 0.371D-01 0.621D-01-0.552D-01-0.187D+00
 Coeff-Com:  0.962D-01 0.108D+01
 Coeff:     -0.104D-04-0.283D-04-0.243D-04-0.141D-05-0.879D-04-0.207D-03
 Coeff:      0.546D-03 0.277D-03-0.138D-02-0.734D-03 0.801D-02 0.796D-02
 Coeff:     -0.170D-01-0.316D-01 0.371D-01 0.621D-01-0.552D-01-0.187D+00
 Coeff:      0.962D-01 0.108D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=9.39D-06 DE=-5.91D-11 OVMax= 3.21D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.66D+00  1.37D+00  1.12D+00
 E= -3058.39064217764     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 3.98D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.39064217770     IErMin=20 ErrMin= 3.98D-08
 ErrMax= 3.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-05-0.283D-04-0.657D-04-0.544D-04 0.215D-03 0.180D-03
 Coeff-Com: -0.176D-03-0.736D-03-0.110D-03 0.518D-02 0.747D-02-0.256D-02
 Coeff-Com: -0.292D-01 0.567D-02 0.494D-01 0.156D-01-0.108D+00-0.172D+00
 Coeff-Com:  0.401D+00 0.829D+00
 Coeff:     -0.722D-05-0.283D-04-0.657D-04-0.544D-04 0.215D-03 0.180D-03
 Coeff:     -0.176D-03-0.736D-03-0.110D-03 0.518D-02 0.747D-02-0.256D-02
 Coeff:     -0.292D-01 0.567D-02 0.494D-01 0.156D-01-0.108D+00-0.172D+00
 Coeff:      0.401D+00 0.829D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=5.43D-06 DE= 5.18D-11 OVMax= 6.85D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.69D-09    CP:  1.00D+00  1.67D+00  1.40D+00  1.21D+00  1.03D+00
 E= -3058.39064217769     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.39064217770     IErMin=20 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 3.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05-0.103D-04-0.304D-04 0.850D-04 0.653D-04-0.973D-04
 Coeff-Com: -0.121D-03 0.938D-04 0.102D-04 0.908D-03 0.221D-02-0.141D-02
 Coeff-Com: -0.616D-02 0.843D-03 0.141D-01 0.836D-02-0.576D-01-0.103D+00
 Coeff-Com:  0.193D+00 0.949D+00
 Coeff:     -0.358D-05-0.103D-04-0.304D-04 0.850D-04 0.653D-04-0.973D-04
 Coeff:     -0.121D-03 0.938D-04 0.102D-04 0.908D-03 0.221D-02-0.141D-02
 Coeff:     -0.616D-02 0.843D-03 0.141D-01 0.836D-02-0.576D-01-0.103D+00
 Coeff:      0.193D+00 0.949D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.11D-09 MaxDP=1.63D-06 DE=-4.91D-11 OVMax= 3.67D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  1.67D+00  1.40D+00  1.22D+00  1.15D+00
                    CP:  9.63D-01
 E= -3058.39064217768     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 3.08D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3058.39064217770     IErMin=20 ErrMin= 3.08D-08
 ErrMax= 3.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 6.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.350D-04-0.756D-05-0.657D-04 0.151D-05 0.113D-03
 Coeff-Com:  0.653D-04-0.873D-03-0.982D-03 0.904D-03 0.456D-02-0.256D-02
 Coeff-Com: -0.812D-02 0.108D-02 0.211D-01 0.153D-01-0.104D+00-0.108D+00
 Coeff-Com:  0.261D+00 0.920D+00
 Coeff:      0.108D-04 0.350D-04-0.756D-05-0.657D-04 0.151D-05 0.113D-03
 Coeff:      0.653D-04-0.873D-03-0.982D-03 0.904D-03 0.456D-02-0.256D-02
 Coeff:     -0.812D-02 0.108D-02 0.211D-01 0.153D-01-0.104D+00-0.108D+00
 Coeff:      0.261D+00 0.920D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.82D-09 MaxDP=4.66D-07 DE= 1.18D-11 OVMax= 3.05D-07

 Error on total polarization charges =  0.01409
 SCF Done:  E(UBHandHLYP) =  -3058.39064218     A.U. after   27 cycles
            NFock= 27  Conv=0.18D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053482801568D+03 PE=-1.237766338547D+04 EE= 3.682592300675D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Mar 24 18:40:19 2021, MaxMem=  4294967296 cpu:     18275.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.10686352D+03


 **** Warning!!: The largest beta MO coefficient is  0.10772250D+03

 Leave Link  801 at Wed Mar 24 18:40:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Mar 24 18:40:21 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 24 18:40:21 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     234
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 24 19:02:29 2021, MaxMem=  4294967296 cpu:     21162.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.61D+02 1.48D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.07D+01 3.32D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.55D-01 6.83D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.72D-03 4.43D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.30D-05 3.19D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 1.87D-07 3.57D-05.
    118 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.51D-09 2.10D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.08D-11 2.52D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.16D-13 1.29D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 7.25D-15 4.33D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 2.17D-15 3.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension  1007 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.70 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 24 21:40:31 2021, MaxMem=  4294967296 cpu:    151505.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39500-102.76902 -39.76787 -34.85144 -34.84139
 Alpha  occ. eigenvalues --  -34.81063 -19.77553 -19.76350 -19.74782 -19.74761
 Alpha  occ. eigenvalues --  -19.72211 -19.71725 -14.94157 -14.85965 -10.78634
 Alpha  occ. eigenvalues --  -10.76869 -10.69684 -10.66416 -10.63254 -10.61241
 Alpha  occ. eigenvalues --  -10.59048 -10.58916 -10.57964 -10.57617  -9.84593
 Alpha  occ. eigenvalues --   -7.49632  -7.49364  -7.49314  -4.79752  -3.25675
 Alpha  occ. eigenvalues --   -3.23726  -3.17642  -1.31700  -1.30877  -1.22699
 Alpha  occ. eigenvalues --   -1.22199  -1.22065  -1.21053  -1.16187  -1.08680
 Alpha  occ. eigenvalues --   -0.96798  -0.94087  -0.89152  -0.87554  -0.85828
 Alpha  occ. eigenvalues --   -0.81845  -0.80155  -0.77525  -0.74945  -0.72238
 Alpha  occ. eigenvalues --   -0.70577  -0.69528  -0.68739  -0.68367  -0.68135
 Alpha  occ. eigenvalues --   -0.66469  -0.64980  -0.64517  -0.63665  -0.62490
 Alpha  occ. eigenvalues --   -0.62306  -0.59422  -0.59167  -0.58825  -0.58056
 Alpha  occ. eigenvalues --   -0.57327  -0.57064  -0.56744  -0.55956  -0.55300
 Alpha  occ. eigenvalues --   -0.55180  -0.53315  -0.52581  -0.52326  -0.51695
 Alpha  occ. eigenvalues --   -0.51104  -0.50544  -0.48936  -0.47794  -0.47600
 Alpha  occ. eigenvalues --   -0.47287  -0.46958  -0.46177  -0.44908  -0.44686
 Alpha  occ. eigenvalues --   -0.44228  -0.43212  -0.42964  -0.42281  -0.42089
 Alpha  occ. eigenvalues --   -0.41938  -0.40737  -0.40553  -0.39618  -0.37789
 Alpha  occ. eigenvalues --   -0.36820  -0.36322
 Alpha virt. eigenvalues --   -0.01037  -0.00178   0.00645   0.00976   0.01313
 Alpha virt. eigenvalues --    0.01567   0.02016   0.02405   0.02862   0.03685
 Alpha virt. eigenvalues --    0.03874   0.03951   0.04288   0.04875   0.05116
 Alpha virt. eigenvalues --    0.05156   0.05737   0.06052   0.06765   0.06857
 Alpha virt. eigenvalues --    0.07186   0.07565   0.08086   0.08422   0.08489
 Alpha virt. eigenvalues --    0.08791   0.08972   0.09567   0.09863   0.10069
 Alpha virt. eigenvalues --    0.10300   0.10651   0.11035   0.11308   0.11676
 Alpha virt. eigenvalues --    0.12050   0.12414   0.12828   0.12870   0.13159
 Alpha virt. eigenvalues --    0.13404   0.13631   0.13858   0.13964   0.14274
 Alpha virt. eigenvalues --    0.14570   0.14720   0.14940   0.15083   0.15296
 Alpha virt. eigenvalues --    0.15612   0.15804   0.16257   0.16529   0.16574
 Alpha virt. eigenvalues --    0.16917   0.17007   0.17254   0.17303   0.17644
 Alpha virt. eigenvalues --    0.17693   0.17903   0.18114   0.18458   0.18665
 Alpha virt. eigenvalues --    0.18910   0.19166   0.19384   0.19629   0.20057
 Alpha virt. eigenvalues --    0.20370   0.20742   0.20935   0.21192   0.21355
 Alpha virt. eigenvalues --    0.21685   0.21911   0.22190   0.22308   0.22536
 Alpha virt. eigenvalues --    0.22789   0.23158   0.23863   0.24071   0.24309
 Alpha virt. eigenvalues --    0.24608   0.24685   0.25102   0.25240   0.25636
 Alpha virt. eigenvalues --    0.26381   0.26514   0.26752   0.27119   0.27552
 Alpha virt. eigenvalues --    0.27643   0.27847   0.28283   0.28701   0.28902
 Alpha virt. eigenvalues --    0.29134   0.29365   0.29890   0.30065   0.30250
 Alpha virt. eigenvalues --    0.30683   0.30871   0.31137   0.31692   0.32041
 Alpha virt. eigenvalues --    0.32401   0.32921   0.33241   0.33439   0.33727
 Alpha virt. eigenvalues --    0.34409   0.34663   0.34999   0.35698   0.35883
 Alpha virt. eigenvalues --    0.36110   0.36375   0.37392   0.37518   0.37730
 Alpha virt. eigenvalues --    0.37760   0.38219   0.38988   0.39168   0.39451
 Alpha virt. eigenvalues --    0.39603   0.40550   0.40774   0.40996   0.41249
 Alpha virt. eigenvalues --    0.41938   0.42214   0.42840   0.43375   0.44124
 Alpha virt. eigenvalues --    0.44513   0.44869   0.45028   0.45862   0.46109
 Alpha virt. eigenvalues --    0.46525   0.47902   0.48684   0.49157   0.50236
 Alpha virt. eigenvalues --    0.50488   0.50833   0.51311   0.51674   0.52321
 Alpha virt. eigenvalues --    0.52883   0.53777   0.54254   0.54361   0.54756
 Alpha virt. eigenvalues --    0.56235   0.56491   0.56924   0.57245   0.57834
 Alpha virt. eigenvalues --    0.58443   0.59046   0.59375   0.60049   0.60378
 Alpha virt. eigenvalues --    0.60732   0.61407   0.61877   0.62773   0.63322
 Alpha virt. eigenvalues --    0.63713   0.64545   0.65177   0.65843   0.66359
 Alpha virt. eigenvalues --    0.66852   0.68012   0.68525   0.69469   0.69946
 Alpha virt. eigenvalues --    0.70757   0.71490   0.72155   0.72449   0.73167
 Alpha virt. eigenvalues --    0.73795   0.74340   0.74832   0.75465   0.75756
 Alpha virt. eigenvalues --    0.76158   0.76538   0.76983   0.77365   0.78022
 Alpha virt. eigenvalues --    0.78557   0.79077   0.79488   0.79512   0.80248
 Alpha virt. eigenvalues --    0.80741   0.81312   0.81705   0.81971   0.82398
 Alpha virt. eigenvalues --    0.83295   0.84449   0.85477   0.86016   0.86971
 Alpha virt. eigenvalues --    0.87407   0.87989   0.88854   0.90220   0.90798
 Alpha virt. eigenvalues --    0.91378   0.93080   0.93603   0.97426   0.98376
 Alpha virt. eigenvalues --    0.98949   1.00460   1.00978   1.01729   1.03702
 Alpha virt. eigenvalues --    1.04760   1.05950   1.06508   1.07196   1.08331
 Alpha virt. eigenvalues --    1.09517   1.10501   1.11546   1.12681   1.12711
 Alpha virt. eigenvalues --    1.14287   1.14681   1.15810   1.16476   1.16848
 Alpha virt. eigenvalues --    1.19257   1.19740   1.20510   1.20802   1.21648
 Alpha virt. eigenvalues --    1.22930   1.23560   1.24590   1.25185   1.26275
 Alpha virt. eigenvalues --    1.26376   1.26829   1.27012   1.28522   1.29846
 Alpha virt. eigenvalues --    1.31351   1.31568   1.32670   1.34235   1.34690
 Alpha virt. eigenvalues --    1.35680   1.36598   1.37647   1.38740   1.40640
 Alpha virt. eigenvalues --    1.40704   1.42802   1.44392   1.46994   1.47563
 Alpha virt. eigenvalues --    1.48692   1.49651   1.50538   1.50974   1.51675
 Alpha virt. eigenvalues --    1.52399   1.53438   1.55018   1.55871   1.55996
 Alpha virt. eigenvalues --    1.56488   1.56639   1.57495   1.58553   1.59725
 Alpha virt. eigenvalues --    1.60287   1.60829   1.61812   1.62388   1.63095
 Alpha virt. eigenvalues --    1.64263   1.65485   1.66302   1.66580   1.67515
 Alpha virt. eigenvalues --    1.67648   1.68604   1.68804   1.69261   1.69941
 Alpha virt. eigenvalues --    1.70078   1.71078   1.71802   1.72258   1.73016
 Alpha virt. eigenvalues --    1.74442   1.75308   1.75594   1.76337   1.76641
 Alpha virt. eigenvalues --    1.77432   1.77976   1.78472   1.79719   1.80512
 Alpha virt. eigenvalues --    1.81039   1.83350   1.83602   1.83972   1.84607
 Alpha virt. eigenvalues --    1.85294   1.86240   1.87434   1.87745   1.88159
 Alpha virt. eigenvalues --    1.88295   1.89949   1.90963   1.91730   1.92188
 Alpha virt. eigenvalues --    1.92339   1.94914   1.95110   1.96716   1.97058
 Alpha virt. eigenvalues --    1.97886   1.98474   1.99655   2.00397   2.02808
 Alpha virt. eigenvalues --    2.04942   2.05064   2.05970   2.07821   2.07996
 Alpha virt. eigenvalues --    2.09340   2.09902   2.11595   2.12381   2.12802
 Alpha virt. eigenvalues --    2.13852   2.14635   2.15020   2.17494   2.17843
 Alpha virt. eigenvalues --    2.18467   2.20238   2.20676   2.21875   2.22921
 Alpha virt. eigenvalues --    2.24265   2.24627   2.24899   2.26586   2.27599
 Alpha virt. eigenvalues --    2.28205   2.28885   2.30267   2.30946   2.33600
 Alpha virt. eigenvalues --    2.33868   2.35043   2.35308   2.37176   2.38629
 Alpha virt. eigenvalues --    2.42473   2.43205   2.43855   2.45232   2.45945
 Alpha virt. eigenvalues --    2.46780   2.47673   2.49632   2.50793   2.52112
 Alpha virt. eigenvalues --    2.54147   2.57352   2.59253   2.60309   2.61213
 Alpha virt. eigenvalues --    2.61823   2.63350   2.63873   2.64176   2.64604
 Alpha virt. eigenvalues --    2.65595   2.66119   2.66582   2.67033   2.68209
 Alpha virt. eigenvalues --    2.69037   2.69324   2.70186   2.71037   2.71761
 Alpha virt. eigenvalues --    2.72043   2.73828   2.74473   2.75450   2.76771
 Alpha virt. eigenvalues --    2.77699   2.79161   2.79587   2.80035   2.81197
 Alpha virt. eigenvalues --    2.82378   2.83049   2.83637   2.84557   2.85390
 Alpha virt. eigenvalues --    2.86199   2.87378   2.88685   2.89751   2.90436
 Alpha virt. eigenvalues --    2.91478   2.92596   2.93401   2.95068   2.96191
 Alpha virt. eigenvalues --    2.96454   2.99306   3.00580   3.03345   3.04116
 Alpha virt. eigenvalues --    3.04626   3.04735   3.06681   3.08591   3.11011
 Alpha virt. eigenvalues --    3.11877   3.12034   3.12987   3.14011   3.15005
 Alpha virt. eigenvalues --    3.15629   3.17353   3.18727   3.19535   3.20757
 Alpha virt. eigenvalues --    3.21527   3.23234   3.23942   3.24853   3.26909
 Alpha virt. eigenvalues --    3.27220   3.28799   3.31495   3.32258   3.33916
 Alpha virt. eigenvalues --    3.34415   3.36401   3.37628   3.38356   3.41615
 Alpha virt. eigenvalues --    3.42090   3.44473   3.45277   3.50281   3.54100
 Alpha virt. eigenvalues --    3.60583   3.61294   3.67873   3.71291   3.74230
 Alpha virt. eigenvalues --    3.75171   3.82401   3.83095   3.84329   3.86515
 Alpha virt. eigenvalues --    3.92487   3.94776   3.94978   3.95252   3.97089
 Alpha virt. eigenvalues --    3.97236   3.97753   3.98260   3.98915   3.99604
 Alpha virt. eigenvalues --    3.99764   4.00940   4.03410   4.04641   4.06868
 Alpha virt. eigenvalues --    4.07750   4.11336   4.11912   4.15108   4.16705
 Alpha virt. eigenvalues --    4.17162   4.20534   4.22344   4.23361   4.28260
 Alpha virt. eigenvalues --    4.32117   4.42469   4.43494   4.45320   4.45668
 Alpha virt. eigenvalues --    4.49238   4.81980   4.84492   4.90597   4.95033
 Alpha virt. eigenvalues --    4.99368   5.19620   5.21630   5.24537   5.28328
 Alpha virt. eigenvalues --    5.29764   5.35056   5.44674   5.46343   5.61048
 Alpha virt. eigenvalues --    5.61661   5.64132   5.66689   5.83415   5.84670
 Alpha virt. eigenvalues --    5.85450   5.86417   6.12033   6.12875   7.62334
 Alpha virt. eigenvalues --    7.64266   7.65947   7.75389   7.81335  10.13057
 Alpha virt. eigenvalues --   10.16683  10.20347  10.30107  24.19496  24.22251
 Alpha virt. eigenvalues --   24.25278  24.26780  24.28138  24.28813  24.40139
 Alpha virt. eigenvalues --   24.41763  24.41827  24.42169  26.39146  26.45128
 Alpha virt. eigenvalues --   26.92527  32.92934  36.04696  36.11538  43.72090
 Alpha virt. eigenvalues --   43.75303  43.84477  50.47929  50.49408  50.51158
 Alpha virt. eigenvalues --   50.54531  50.61900  50.62606 185.46330 217.25555
 Alpha virt. eigenvalues --  982.25231
  Beta  occ. eigenvalues -- -325.39496-102.76843 -39.73795 -34.81247 -34.80892
  Beta  occ. eigenvalues --  -34.80269 -19.77553 -19.76351 -19.74617 -19.74591
  Beta  occ. eigenvalues --  -19.72212 -19.71726 -14.94158 -14.85757 -10.78635
  Beta  occ. eigenvalues --  -10.76864 -10.69684 -10.66423 -10.63255 -10.61241
  Beta  occ. eigenvalues --  -10.59048 -10.58916 -10.57964 -10.57617  -9.84534
  Beta  occ. eigenvalues --   -7.49432  -7.49330  -7.49281  -4.73079  -3.15553
  Beta  occ. eigenvalues --   -3.14692  -3.14202  -1.31700  -1.30876  -1.22680
  Beta  occ. eigenvalues --   -1.21877  -1.21734  -1.21044  -1.16188  -1.08349
  Beta  occ. eigenvalues --   -0.96798  -0.94023  -0.88684  -0.87547  -0.85793
  Beta  occ. eigenvalues --   -0.81845  -0.80146  -0.77523  -0.74908  -0.72237
  Beta  occ. eigenvalues --   -0.70576  -0.69475  -0.68725  -0.68185  -0.67989
  Beta  occ. eigenvalues --   -0.64984  -0.64543  -0.63510  -0.62362  -0.62171
  Beta  occ. eigenvalues --   -0.59410  -0.59070  -0.58882  -0.57277  -0.56933
  Beta  occ. eigenvalues --   -0.56611  -0.55693  -0.55272  -0.53610  -0.52965
  Beta  occ. eigenvalues --   -0.52747  -0.52506  -0.52088  -0.51690  -0.50695
  Beta  occ. eigenvalues --   -0.50021  -0.48897  -0.47588  -0.47371  -0.47156
  Beta  occ. eigenvalues --   -0.46707  -0.46124  -0.45199  -0.44781  -0.44522
  Beta  occ. eigenvalues --   -0.43239  -0.43025  -0.42739  -0.42128  -0.41688
  Beta  occ. eigenvalues --   -0.40853  -0.40717  -0.39981  -0.38994  -0.36641
  Beta  occ. eigenvalues --   -0.36163
  Beta virt. eigenvalues --   -0.05189  -0.00938  -0.00167   0.00653   0.00986
  Beta virt. eigenvalues --    0.01329   0.01572   0.02039   0.02415   0.02870
  Beta virt. eigenvalues --    0.03691   0.03934   0.03991   0.04297   0.04888
  Beta virt. eigenvalues --    0.05125   0.05175   0.05757   0.06056   0.06769
  Beta virt. eigenvalues --    0.06887   0.07210   0.07572   0.08094   0.08434
  Beta virt. eigenvalues --    0.08508   0.08796   0.08982   0.09581   0.09874
  Beta virt. eigenvalues --    0.10079   0.10306   0.10660   0.11054   0.11319
  Beta virt. eigenvalues --    0.11697   0.12078   0.12430   0.12859   0.12967
  Beta virt. eigenvalues --    0.13189   0.13422   0.13646   0.13880   0.13985
  Beta virt. eigenvalues --    0.14296   0.14586   0.14727   0.14962   0.15120
  Beta virt. eigenvalues --    0.15301   0.15619   0.15864   0.16268   0.16549
  Beta virt. eigenvalues --    0.16582   0.16923   0.17072   0.17268   0.17325
  Beta virt. eigenvalues --    0.17651   0.17712   0.17930   0.18156   0.18474
  Beta virt. eigenvalues --    0.18672   0.18915   0.19180   0.19391   0.19648
  Beta virt. eigenvalues --    0.20080   0.20390   0.20763   0.20963   0.21216
  Beta virt. eigenvalues --    0.21380   0.21703   0.21932   0.22213   0.22324
  Beta virt. eigenvalues --    0.22545   0.22809   0.23183   0.23871   0.24098
  Beta virt. eigenvalues --    0.24321   0.24628   0.24699   0.25131   0.25253
  Beta virt. eigenvalues --    0.25646   0.26397   0.26546   0.26787   0.27191
  Beta virt. eigenvalues --    0.27574   0.27659   0.27878   0.28329   0.28718
  Beta virt. eigenvalues --    0.28914   0.29167   0.29385   0.29921   0.30093
  Beta virt. eigenvalues --    0.30271   0.30696   0.30917   0.31183   0.31724
  Beta virt. eigenvalues --    0.32060   0.32408   0.32938   0.33344   0.33469
  Beta virt. eigenvalues --    0.33769   0.34435   0.34725   0.35036   0.35734
  Beta virt. eigenvalues --    0.35903   0.36149   0.36407   0.37422   0.37591
  Beta virt. eigenvalues --    0.37745   0.37807   0.38239   0.39042   0.39197
  Beta virt. eigenvalues --    0.39480   0.39655   0.40563   0.40817   0.41085
  Beta virt. eigenvalues --    0.41274   0.42017   0.42258   0.42963   0.43400
  Beta virt. eigenvalues --    0.44142   0.44530   0.44897   0.45054   0.45885
  Beta virt. eigenvalues --    0.46129   0.46537   0.47938   0.48733   0.49199
  Beta virt. eigenvalues --    0.50251   0.50514   0.50877   0.51341   0.51744
  Beta virt. eigenvalues --    0.52398   0.52980   0.53825   0.54286   0.54416
  Beta virt. eigenvalues --    0.54773   0.56253   0.56609   0.56941   0.57282
  Beta virt. eigenvalues --    0.57883   0.58466   0.59074   0.59445   0.60126
  Beta virt. eigenvalues --    0.60395   0.60774   0.61422   0.61950   0.62804
  Beta virt. eigenvalues --    0.63341   0.63734   0.64569   0.65229   0.65860
  Beta virt. eigenvalues --    0.66393   0.66867   0.68041   0.68552   0.69517
  Beta virt. eigenvalues --    0.69969   0.70766   0.71509   0.72163   0.72463
  Beta virt. eigenvalues --    0.73185   0.73821   0.74380   0.74862   0.75490
  Beta virt. eigenvalues --    0.75766   0.76199   0.76586   0.77021   0.77388
  Beta virt. eigenvalues --    0.78055   0.78584   0.79093   0.79503   0.79543
  Beta virt. eigenvalues --    0.80285   0.80767   0.81429   0.81732   0.81990
  Beta virt. eigenvalues --    0.82425   0.83426   0.84479   0.85536   0.86150
  Beta virt. eigenvalues --    0.87000   0.87426   0.88013   0.88898   0.90259
  Beta virt. eigenvalues --    0.90843   0.92104   0.93191   0.93875   0.97523
  Beta virt. eigenvalues --    0.98482   0.99060   1.00500   1.01031   1.01787
  Beta virt. eigenvalues --    1.03768   1.04840   1.06041   1.06660   1.07303
  Beta virt. eigenvalues --    1.08440   1.09587   1.10526   1.11596   1.12783
  Beta virt. eigenvalues --    1.12918   1.14367   1.14788   1.16001   1.16565
  Beta virt. eigenvalues --    1.16926   1.19303   1.19798   1.20582   1.20849
  Beta virt. eigenvalues --    1.21680   1.23104   1.23624   1.24705   1.25252
  Beta virt. eigenvalues --    1.26324   1.26431   1.26884   1.27087   1.28595
  Beta virt. eigenvalues --    1.29860   1.31393   1.31626   1.32738   1.34283
  Beta virt. eigenvalues --    1.34968   1.35696   1.36660   1.37686   1.38823
  Beta virt. eigenvalues --    1.40680   1.40742   1.42916   1.44462   1.47030
  Beta virt. eigenvalues --    1.47617   1.48719   1.49673   1.50566   1.51062
  Beta virt. eigenvalues --    1.51726   1.52415   1.53492   1.55258   1.55889
  Beta virt. eigenvalues --    1.56094   1.56497   1.56653   1.57507   1.58619
  Beta virt. eigenvalues --    1.59754   1.60307   1.60856   1.61853   1.62408
  Beta virt. eigenvalues --    1.63119   1.64311   1.65533   1.66358   1.66633
  Beta virt. eigenvalues --    1.67562   1.67704   1.68637   1.68838   1.69277
  Beta virt. eigenvalues --    1.69983   1.70122   1.71102   1.71843   1.72370
  Beta virt. eigenvalues --    1.73054   1.74489   1.75409   1.75660   1.76554
  Beta virt. eigenvalues --    1.76731   1.77524   1.78003   1.78604   1.79835
  Beta virt. eigenvalues --    1.80651   1.81078   1.83492   1.83639   1.84001
  Beta virt. eigenvalues --    1.84650   1.85440   1.86339   1.87463   1.87814
  Beta virt. eigenvalues --    1.88222   1.88627   1.89965   1.90990   1.92074
  Beta virt. eigenvalues --    1.92322   1.92466   1.95044   1.95240   1.96751
  Beta virt. eigenvalues --    1.97143   1.97919   1.98582   1.99969   2.00777
  Beta virt. eigenvalues --    2.02872   2.05049   2.05222   2.06100   2.07892
  Beta virt. eigenvalues --    2.08196   2.09472   2.10112   2.11761   2.12488
  Beta virt. eigenvalues --    2.12810   2.13917   2.14752   2.15080   2.17562
  Beta virt. eigenvalues --    2.17886   2.18542   2.20256   2.20799   2.21966
  Beta virt. eigenvalues --    2.22953   2.24485   2.25169   2.25400   2.26712
  Beta virt. eigenvalues --    2.27764   2.28589   2.29097   2.30777   2.31092
  Beta virt. eigenvalues --    2.33698   2.34736   2.35848   2.36593   2.37885
  Beta virt. eigenvalues --    2.38665   2.42502   2.43384   2.43939   2.45308
  Beta virt. eigenvalues --    2.45968   2.46904   2.48236   2.49720   2.50815
  Beta virt. eigenvalues --    2.52160   2.54292   2.57372   2.59345   2.60416
  Beta virt. eigenvalues --    2.61292   2.61831   2.63353   2.63882   2.64185
  Beta virt. eigenvalues --    2.64618   2.65675   2.66205   2.66708   2.67074
  Beta virt. eigenvalues --    2.68296   2.69120   2.69358   2.70339   2.71051
  Beta virt. eigenvalues --    2.71795   2.72128   2.73909   2.74574   2.75536
  Beta virt. eigenvalues --    2.76857   2.77735   2.79261   2.79604   2.80056
  Beta virt. eigenvalues --    2.81212   2.82383   2.83069   2.83645   2.84586
  Beta virt. eigenvalues --    2.85447   2.86231   2.87399   2.88691   2.89796
  Beta virt. eigenvalues --    2.90443   2.91512   2.92626   2.93434   2.95098
  Beta virt. eigenvalues --    2.96224   2.96484   2.99318   3.00593   3.03354
  Beta virt. eigenvalues --    3.04142   3.04631   3.04752   3.06747   3.08610
  Beta virt. eigenvalues --    3.11035   3.11915   3.12077   3.13026   3.14021
  Beta virt. eigenvalues --    3.15153   3.15666   3.17374   3.18819   3.19774
  Beta virt. eigenvalues --    3.20768   3.21716   3.23356   3.23985   3.24962
  Beta virt. eigenvalues --    3.27098   3.27325   3.29020   3.31500   3.32273
  Beta virt. eigenvalues --    3.33974   3.34440   3.36412   3.37710   3.38364
  Beta virt. eigenvalues --    3.41712   3.42294   3.44677   3.45285   3.50308
  Beta virt. eigenvalues --    3.54128   3.60614   3.61296   3.67879   3.71297
  Beta virt. eigenvalues --    3.74357   3.75202   3.82469   3.83385   3.84604
  Beta virt. eigenvalues --    3.86664   3.92501   3.94791   3.94993   3.95255
  Beta virt. eigenvalues --    3.97111   3.97718   3.98621   3.98888   3.99376
  Beta virt. eigenvalues --    3.99944   4.00703   4.01052   4.05114   4.06543
  Beta virt. eigenvalues --    4.07799   4.10973   4.11491   4.15333   4.16544
  Beta virt. eigenvalues --    4.17514   4.17735   4.21610   4.22529   4.23789
  Beta virt. eigenvalues --    4.28576   4.33576   4.42526   4.43499   4.45456
  Beta virt. eigenvalues --    4.45688   4.49504   4.81982   4.84492   4.90714
  Beta virt. eigenvalues --    4.95035   4.99472   5.19701   5.21631   5.24675
  Beta virt. eigenvalues --    5.28407   5.29962   5.35077   5.44679   5.46359
  Beta virt. eigenvalues --    5.61053   5.61664   5.64398   5.66944   5.83484
  Beta virt. eigenvalues --    5.84685   5.85521   5.86474   6.12044   6.12884
  Beta virt. eigenvalues --    7.64008   7.65877   7.68108   7.83107   7.86742
  Beta virt. eigenvalues --   10.15899  10.18730  10.22270  10.32571  24.19496
  Beta virt. eigenvalues --   24.22251  24.25277  24.26778  24.28139  24.28813
  Beta virt. eigenvalues --   24.40139  24.41763  24.41827  24.42169  26.39176
  Beta virt. eigenvalues --   26.45158  26.92664  32.95845  36.04696  36.11713
  Beta virt. eigenvalues --   43.74511  43.78029  43.86371  50.47931  50.49409
  Beta virt. eigenvalues --   50.51299  50.54669  50.61900  50.62606 185.47356
  Beta virt. eigenvalues --  217.25599 982.25424
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.672013  -0.998272   0.409736   0.340615   0.411275  -0.301631
     2  C   -0.998272  13.478521  -0.082757   0.074393  -0.026827  -0.966450
     3  H    0.409736  -0.082757   0.634632  -0.051205  -0.024339   0.062030
     4  H    0.340615   0.074393  -0.051205   0.519208  -0.028656  -0.023108
     5  H    0.411275  -0.026827  -0.024339  -0.028656   0.526245   0.006187
     6  C   -0.301631  -0.966450   0.062030  -0.023108   0.006187   6.628765
     7  H   -0.052669   0.076782  -0.004194   0.011923   0.000723   0.345444
     8  H    0.048167  -0.023589  -0.004957  -0.001127   0.003927   0.370591
     9  H    0.013110  -0.052069   0.005697  -0.001092   0.000182   0.440568
    10  C    0.580448 -10.745888  -0.070913   0.001190  -0.046547   0.141192
    11  H   -0.192076   0.461393  -0.013190   0.014403  -0.019831  -0.118580
    12  H   -0.115698  -0.145873  -0.006134   0.001623  -0.000828  -0.024838
    13  C   -0.004861  -0.000456  -0.004680  -0.000243   0.000313   0.001603
    14  C   -0.000445  -0.000180   0.003514  -0.000149   0.000005   0.000310
    15  C   -0.000132  -0.000668  -0.000372  -0.000002   0.000013   0.000014
    16  H   -0.000001   0.000026   0.000001   0.000000   0.000000  -0.000001
    17  H    0.000002  -0.000014  -0.000004   0.000000   0.000000   0.000000
    18  H   -0.000008  -0.000086  -0.000014   0.000000  -0.000002   0.000000
    19  C    0.000776   0.000962  -0.000228   0.000048  -0.000045  -0.000197
    20  H    0.000105   0.000104   0.000270  -0.000005  -0.000003   0.000011
    21  H    0.000005  -0.000024   0.000005  -0.000002   0.000001  -0.000003
    22  H   -0.000817  -0.002930  -0.002138   0.000107  -0.000039  -0.000009
    23  H    0.000141   0.000805   0.000402  -0.000012   0.000022   0.000000
    24  H   -0.000116   0.000233  -0.000257   0.000000   0.000005   0.000040
    25  Cu   0.236837   0.262518   0.011278  -0.006398   0.004892  -0.165972
    26  Cl   0.006096   0.055055   0.004724  -0.000175   0.000122  -0.006029
    27  O   -0.003575  -0.023073   0.000161   0.000061  -0.000092   0.003653
    28  O   -0.015310   0.102810   0.001187  -0.001775   0.002016   0.022015
    29  H    0.003716  -0.023669   0.000898   0.000129   0.000012  -0.002785
    30  H   -0.005525   0.013653   0.000511   0.000129  -0.000492   0.000919
    31  H    0.000520   0.000272   0.000330   0.000012   0.000025   0.000419
    32  H   -0.000303  -0.003581   0.000249   0.000001  -0.000043  -0.000878
    33  N    0.000665   0.001653   0.001125  -0.000024   0.000085   0.000276
    34  C   -0.002657  -0.012608   0.025788  -0.000863  -0.000639   0.008597
    35  O   -0.000784   0.002440   0.001314  -0.000048  -0.000002   0.000017
    36  O   -0.001840  -0.003574  -0.003065  -0.000072   0.000306   0.001968
    37  H   -0.000218   0.000456  -0.000156  -0.000015   0.000004  -0.000115
    38  H    0.000175   0.000958   0.000107   0.000001   0.000015  -0.000016
    39  H   -0.003110  -0.015546  -0.000016   0.000045  -0.000277   0.000734
    40  H   -0.000177  -0.000258  -0.000273   0.000003   0.000007  -0.000002
    41  C   -0.485103   2.728570   0.011399  -0.019208   0.006339   0.326906
    42  N   -0.016346   1.377341   0.011179   0.000835   0.011720   0.014541
    43  O    0.004942  -0.011591  -0.001643   0.000045   0.000262   0.020800
    44  O    0.007837  -0.087647   0.000027   0.000059   0.000660   0.028096
    45  H    0.023597  -0.112271   0.001451   0.003757  -0.000509   0.011467
    46  H   -0.003676   0.294966  -0.058235  -0.000581   0.002391  -0.073378
    47  H   -0.008500   0.049711   0.000250  -0.000214  -0.000077   0.002068
               7          8          9         10         11         12
     1  C   -0.052669   0.048167   0.013110   0.580448  -0.192076  -0.115698
     2  C    0.076782  -0.023589  -0.052069 -10.745888   0.461393  -0.145873
     3  H   -0.004194  -0.004957   0.005697  -0.070913  -0.013190  -0.006134
     4  H    0.011923  -0.001127  -0.001092   0.001190   0.014403   0.001623
     5  H    0.000723   0.003927   0.000182  -0.046547  -0.019831  -0.000828
     6  C    0.345444   0.370591   0.440568   0.141192  -0.118580  -0.024838
     7  H    0.513366  -0.042359  -0.031180   0.031199   0.015061   0.009367
     8  H   -0.042359   0.571154  -0.022973   0.023546  -0.025662  -0.003985
     9  H   -0.031180  -0.022973   0.529652  -0.084297  -0.020690  -0.004838
    10  C    0.031199   0.023546  -0.084297  27.574375   0.225061   1.018582
    11  H    0.015061  -0.025662  -0.020690   0.225061   0.572788   0.027339
    12  H    0.009367  -0.003985  -0.004838   1.018582   0.027339   0.457892
    13  C    0.000039  -0.000334  -0.000036   0.058256   0.004578   0.006253
    14  C    0.000002   0.000005  -0.000012   0.004054  -0.000210   0.000299
    15  C    0.000000  -0.000002  -0.000004   0.002294   0.000235   0.000157
    16  H    0.000000   0.000000   0.000000  -0.000042   0.000005  -0.000001
    17  H    0.000000   0.000000   0.000000   0.000024  -0.000002   0.000001
    18  H    0.000000  -0.000001   0.000000   0.000163   0.000022   0.000007
    19  C    0.000002  -0.000024   0.000019  -0.006856  -0.000078  -0.000439
    20  H   -0.000001   0.000000   0.000001  -0.000667  -0.000132  -0.000060
    21  H    0.000000  -0.000003   0.000000  -0.000051   0.000048   0.000002
    22  H    0.000010   0.000014  -0.000033   0.007636   0.000806   0.000327
    23  H   -0.000002   0.000010   0.000007  -0.001601  -0.000377  -0.000057
    24  H    0.000001  -0.000008   0.000000   0.000296   0.000266   0.000079
    25  Cu  -0.010323   0.012193   0.003570  -0.841124  -0.078340  -0.061978
    26  Cl  -0.000361   0.001977   0.000156  -0.136084  -0.016506  -0.004631
    27  O    0.000091   0.000412  -0.000100   0.080933   0.000521   0.004610
    28  O   -0.000591  -0.000050   0.001526  -0.070168  -0.034084   0.003982
    29  H   -0.000125   0.000615  -0.000176   0.043554   0.001061   0.000762
    30  H    0.000152   0.000558   0.000087  -0.018747   0.000111  -0.001040
    31  H    0.000009   0.000175  -0.000003   0.012753   0.000348   0.000274
    32  H    0.000038  -0.000172  -0.000014  -0.003219   0.000750   0.000920
    33  N   -0.000008   0.000101  -0.000024  -0.001187  -0.002804  -0.000316
    34  C    0.000059   0.000906  -0.000133   0.097182  -0.009554   0.001322
    35  O    0.000001  -0.000005   0.000005  -0.003780   0.000056  -0.000046
    36  O   -0.000010   0.000303  -0.000080   0.022759  -0.001557   0.001300
    37  H   -0.000001  -0.000043   0.000006  -0.001510   0.000686  -0.000013
    38  H   -0.000002   0.000022   0.000001  -0.001766  -0.000421  -0.000099
    39  H    0.000042  -0.000203  -0.000012   0.020950   0.005828   0.001460
    40  H    0.000000   0.000008  -0.000003   0.000537   0.000019   0.000097
    41  C   -0.023691  -0.085448   0.036123  -7.021343   0.009121  -0.204157
    42  N   -0.007900  -0.010822   0.013914  -3.503927  -0.040227  -0.249228
    43  O   -0.002789   0.004676   0.000084  -0.113398  -0.008494  -0.016354
    44  O   -0.006966  -0.003715   0.003413   0.044922  -0.004410  -0.021911
    45  H   -0.000433   0.000868  -0.000223   0.163294   0.000780  -0.008120
    46  H   -0.002228   0.001167   0.000559  -0.524535  -0.009070  -0.003455
    47  H    0.000107  -0.005023   0.000342  -0.167161   0.003002   0.005338
              13         14         15         16         17         18
     1  C   -0.004861  -0.000445  -0.000132  -0.000001   0.000002  -0.000008
     2  C   -0.000456  -0.000180  -0.000668   0.000026  -0.000014  -0.000086
     3  H   -0.004680   0.003514  -0.000372   0.000001  -0.000004  -0.000014
     4  H   -0.000243  -0.000149  -0.000002   0.000000   0.000000   0.000000
     5  H    0.000313   0.000005   0.000013   0.000000   0.000000  -0.000002
     6  C    0.001603   0.000310   0.000014  -0.000001   0.000000   0.000000
     7  H    0.000039   0.000002   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000334   0.000005  -0.000002   0.000000   0.000000  -0.000001
     9  H   -0.000036  -0.000012  -0.000004   0.000000   0.000000   0.000000
    10  C    0.058256   0.004054   0.002294  -0.000042   0.000024   0.000163
    11  H    0.004578  -0.000210   0.000235   0.000005  -0.000002   0.000022
    12  H    0.006253   0.000299   0.000157  -0.000001   0.000001   0.000007
    13  C   15.362890  -3.137323   1.094194  -0.048628   0.039522  -0.065321
    14  C   -3.137323   9.537436  -0.768945   0.033655  -0.078959   0.041726
    15  C    1.094194  -0.768945   6.768795   0.332956   0.433770   0.396728
    16  H   -0.048628   0.033655   0.332956   0.535662  -0.014306  -0.048533
    17  H    0.039522  -0.078959   0.433770  -0.014306   0.504336  -0.036603
    18  H   -0.065321   0.041726   0.396728  -0.048533  -0.036603   0.543905
    19  C   -0.137913  -0.669859  -0.637099   0.026691  -0.018779  -0.020893
    20  H   -0.072188   0.464813  -0.034112  -0.006646  -0.013626   0.009759
    21  H    0.025912  -0.114800   0.002690   0.001441  -0.009534   0.007819
    22  H    0.022175  -0.100891   0.029744  -0.002943   0.002152  -0.002609
    23  H   -0.034019   0.099894   0.005472  -0.003350   0.004684   0.005331
    24  H    0.616773  -0.115925  -0.022969   0.005157   0.001242  -0.006702
    25  Cu   0.596891  -0.106751  -0.006115   0.000527  -0.000461   0.003108
    26  Cl  -0.387876   0.038253  -0.007734   0.000304   0.000072  -0.002212
    27  O   -0.046748  -0.000081  -0.000592   0.000016  -0.000012  -0.000038
    28  O   -0.029427   0.003916   0.001028  -0.000061   0.000029  -0.000036
    29  H   -0.004760   0.000296   0.000808  -0.000043   0.000021   0.000042
    30  H   -0.000822   0.002302  -0.001715  -0.000027  -0.000071   0.000141
    31  H    0.001918   0.005382  -0.000126   0.000158   0.000006  -0.000131
    32  H    0.002880  -0.001382   0.000024  -0.000013  -0.000003   0.000020
    33  N   -0.858679  -0.091007   0.001488  -0.012463  -0.002038   0.020029
    34  C   -7.437638   1.014658  -0.906615   0.027702  -0.000876  -0.014394
    35  O    0.344526  -0.020519   0.012593  -0.000376   0.000026   0.000039
    36  O   -0.029760  -0.166448  -0.001929   0.000775   0.000077  -0.000822
    37  H    0.133347   0.020607   0.001348   0.004804   0.000656  -0.010817
    38  H   -0.097292   0.044450  -0.025196  -0.003690  -0.001488   0.002207
    39  H    0.100396  -0.126466   0.033885  -0.001821  -0.001476   0.015097
    40  H   -0.174782  -0.020507   0.021190  -0.000412  -0.000584   0.001513
    41  C    0.017688  -0.002318   0.000124  -0.000011  -0.000007   0.000063
    42  N   -0.032292  -0.013480  -0.004571   0.000054  -0.000070  -0.000065
    43  O    0.002933  -0.000061  -0.000015   0.000001  -0.000001   0.000007
    44  O    0.000032  -0.000006   0.000000   0.000000   0.000000   0.000000
    45  H   -0.019079   0.005140  -0.000477  -0.000032   0.000006  -0.000014
    46  H   -0.016640  -0.028319   0.002288   0.000069  -0.000006   0.000189
    47  H    0.000089  -0.000012   0.000002   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C    0.000776   0.000105   0.000005  -0.000817   0.000141  -0.000116
     2  C    0.000962   0.000104  -0.000024  -0.002930   0.000805   0.000233
     3  H   -0.000228   0.000270   0.000005  -0.002138   0.000402  -0.000257
     4  H    0.000048  -0.000005  -0.000002   0.000107  -0.000012   0.000000
     5  H   -0.000045  -0.000003   0.000001  -0.000039   0.000022   0.000005
     6  C   -0.000197   0.000011  -0.000003  -0.000009   0.000000   0.000040
     7  H    0.000002  -0.000001   0.000000   0.000010  -0.000002   0.000001
     8  H   -0.000024   0.000000  -0.000003   0.000014   0.000010  -0.000008
     9  H    0.000019   0.000001   0.000000  -0.000033   0.000007   0.000000
    10  C   -0.006856  -0.000667  -0.000051   0.007636  -0.001601   0.000296
    11  H   -0.000078  -0.000132   0.000048   0.000806  -0.000377   0.000266
    12  H   -0.000439  -0.000060   0.000002   0.000327  -0.000057   0.000079
    13  C   -0.137913  -0.072188   0.025912   0.022175  -0.034019   0.616773
    14  C   -0.669859   0.464813  -0.114800  -0.100891   0.099894  -0.115925
    15  C   -0.637099  -0.034112   0.002690   0.029744   0.005472  -0.022969
    16  H    0.026691  -0.006646   0.001441  -0.002943  -0.003350   0.005157
    17  H   -0.018779  -0.013626  -0.009534   0.002152   0.004684   0.001242
    18  H   -0.020893   0.009759   0.007819  -0.002609   0.005331  -0.006702
    19  C    6.466192  -0.063320   0.461501   0.408974   0.275866   0.022048
    20  H   -0.063320   0.505921  -0.009054  -0.011938   0.014692  -0.012101
    21  H    0.461501  -0.009054   0.485670  -0.014971  -0.034945  -0.000284
    22  H    0.408974  -0.011938  -0.014971   0.555423  -0.052790  -0.000133
    23  H    0.275866   0.014692  -0.034945  -0.052790   0.555022  -0.003001
    24  H    0.022048  -0.012101  -0.000284  -0.000133  -0.003001   0.403522
    25  Cu   0.075321  -0.003974   0.005020  -0.000621  -0.015227   0.063237
    26  Cl  -0.019171   0.001850  -0.001556  -0.001864   0.005886  -0.034244
    27  O   -0.000153   0.000000  -0.000059   0.000406   0.000153  -0.002800
    28  O   -0.004852   0.000084  -0.000313   0.000030   0.000984  -0.001556
    29  H   -0.001895   0.000005  -0.000082   0.000340   0.000081  -0.000322
    30  H    0.000441   0.000408  -0.000294  -0.000927   0.001738  -0.000467
    31  H   -0.000617  -0.000037   0.000001  -0.000055   0.000175  -0.002362
    32  H    0.000100   0.000044  -0.000003  -0.000012   0.000005   0.000170
    33  N    0.037266   0.035850  -0.001110  -0.010653   0.036099  -0.081407
    34  C    0.337661  -0.026756  -0.010138  -0.040726  -0.000904  -0.218106
    35  O   -0.029861   0.010268  -0.000545  -0.000863   0.000342   0.008609
    36  O    0.089414  -0.003323   0.000510   0.006728  -0.005934  -0.002920
    37  H    0.014103  -0.006364   0.002247   0.003822  -0.019221   0.011663
    38  H    0.011954   0.002826  -0.001703  -0.000451   0.004594  -0.007186
    39  H    0.013574  -0.002140   0.000739   0.008103  -0.002647   0.020277
    40  H   -0.018642   0.003046   0.000590   0.002796   0.000228  -0.016270
    41  C    0.001108  -0.000161   0.000056   0.000427  -0.000295   0.001692
    42  N    0.012342   0.000481   0.000116  -0.003046   0.000179   0.004586
    43  O    0.000056  -0.000019   0.000006   0.000007  -0.000016   0.000412
    44  O    0.000001   0.000001   0.000000  -0.000007   0.000002  -0.000008
    45  H   -0.000537   0.000151   0.000023  -0.000006   0.000095  -0.000354
    46  H    0.006300  -0.001612   0.000313   0.005022  -0.001516   0.001168
    47  H    0.000001   0.000000   0.000000   0.000004  -0.000001   0.000002
              25         26         27         28         29         30
     1  C    0.236837   0.006096  -0.003575  -0.015310   0.003716  -0.005525
     2  C    0.262518   0.055055  -0.023073   0.102810  -0.023669   0.013653
     3  H    0.011278   0.004724   0.000161   0.001187   0.000898   0.000511
     4  H   -0.006398  -0.000175   0.000061  -0.001775   0.000129   0.000129
     5  H    0.004892   0.000122  -0.000092   0.002016   0.000012  -0.000492
     6  C   -0.165972  -0.006029   0.003653   0.022015  -0.002785   0.000919
     7  H   -0.010323  -0.000361   0.000091  -0.000591  -0.000125   0.000152
     8  H    0.012193   0.001977   0.000412  -0.000050   0.000615   0.000558
     9  H    0.003570   0.000156  -0.000100   0.001526  -0.000176   0.000087
    10  C   -0.841124  -0.136084   0.080933  -0.070168   0.043554  -0.018747
    11  H   -0.078340  -0.016506   0.000521  -0.034084   0.001061   0.000111
    12  H   -0.061978  -0.004631   0.004610   0.003982   0.000762  -0.001040
    13  C    0.596891  -0.387876  -0.046748  -0.029427  -0.004760  -0.000822
    14  C   -0.106751   0.038253  -0.000081   0.003916   0.000296   0.002302
    15  C   -0.006115  -0.007734  -0.000592   0.001028   0.000808  -0.001715
    16  H    0.000527   0.000304   0.000016  -0.000061  -0.000043  -0.000027
    17  H   -0.000461   0.000072  -0.000012   0.000029   0.000021  -0.000071
    18  H    0.003108  -0.002212  -0.000038  -0.000036   0.000042   0.000141
    19  C    0.075321  -0.019171  -0.000153  -0.004852  -0.001895   0.000441
    20  H   -0.003974   0.001850   0.000000   0.000084   0.000005   0.000408
    21  H    0.005020  -0.001556  -0.000059  -0.000313  -0.000082  -0.000294
    22  H   -0.000621  -0.001864   0.000406   0.000030   0.000340  -0.000927
    23  H   -0.015227   0.005886   0.000153   0.000984   0.000081   0.001738
    24  H    0.063237  -0.034244  -0.002800  -0.001556  -0.000322  -0.000467
    25  Cu  31.654477  -1.183272  -0.007580  -0.018703  -0.004183  -0.023937
    26  Cl  -1.183272  19.060238   0.060655   0.018671   0.042282   0.009344
    27  O   -0.007580   0.060655   7.671131   0.020060   0.001255   0.001071
    28  O   -0.018703   0.018671   0.020060   7.694202   0.319726   0.326355
    29  H   -0.004183   0.042282   0.001255   0.319726   0.367229  -0.035285
    30  H   -0.023937   0.009344   0.001071   0.326355  -0.035285   0.374771
    31  H   -0.022621   0.034354   0.327170   0.002469  -0.000652   0.000510
    32  H    0.036162   0.011992   0.300790  -0.000308   0.000067  -0.000184
    33  N   -0.358388   0.085398   0.013474   0.039299   0.005916   0.000587
    34  C   -1.262519   0.704788   0.100778   0.080861   0.015897  -0.000991
    35  O    0.022466  -0.010162   0.001570  -0.001710  -0.000348   0.001039
    36  O    0.186468  -0.003345  -0.021102  -0.012514  -0.001274   0.001085
    37  H    0.082111  -0.033322  -0.001799  -0.009572  -0.000845  -0.006449
    38  H   -0.050952   0.029790   0.001188   0.002184   0.000054   0.001787
    39  H    0.197206  -0.015015  -0.002543  -0.007709   0.002262   0.001642
    40  H   -0.011034   0.004900   0.000760   0.000509   0.000127  -0.000067
    41  C   -0.612781  -0.159712   0.017789   0.073727  -0.019070   0.005634
    42  N   -0.252739  -0.150224  -0.088954  -0.125876  -0.014109   0.026891
    43  O    0.066852  -0.075552  -0.033357  -0.012716  -0.005340   0.001383
    44  O    0.025134   0.003143  -0.000803  -0.000157   0.000245   0.000017
    45  H   -0.015989   0.003419   0.005551  -0.000642   0.000789   0.000551
    46  H    0.104734  -0.038776   0.003249   0.018405  -0.002431  -0.009794
    47  H   -0.008585  -0.000391   0.000812   0.000957   0.000084  -0.000015
              31         32         33         34         35         36
     1  C    0.000520  -0.000303   0.000665  -0.002657  -0.000784  -0.001840
     2  C    0.000272  -0.003581   0.001653  -0.012608   0.002440  -0.003574
     3  H    0.000330   0.000249   0.001125   0.025788   0.001314  -0.003065
     4  H    0.000012   0.000001  -0.000024  -0.000863  -0.000048  -0.000072
     5  H    0.000025  -0.000043   0.000085  -0.000639  -0.000002   0.000306
     6  C    0.000419  -0.000878   0.000276   0.008597   0.000017   0.001968
     7  H    0.000009   0.000038  -0.000008   0.000059   0.000001  -0.000010
     8  H    0.000175  -0.000172   0.000101   0.000906  -0.000005   0.000303
     9  H   -0.000003  -0.000014  -0.000024  -0.000133   0.000005  -0.000080
    10  C    0.012753  -0.003219  -0.001187   0.097182  -0.003780   0.022759
    11  H    0.000348   0.000750  -0.002804  -0.009554   0.000056  -0.001557
    12  H    0.000274   0.000920  -0.000316   0.001322  -0.000046   0.001300
    13  C    0.001918   0.002880  -0.858679  -7.437638   0.344526  -0.029760
    14  C    0.005382  -0.001382  -0.091007   1.014658  -0.020519  -0.166448
    15  C   -0.000126   0.000024   0.001488  -0.906615   0.012593  -0.001929
    16  H    0.000158  -0.000013  -0.012463   0.027702  -0.000376   0.000775
    17  H    0.000006  -0.000003  -0.002038  -0.000876   0.000026   0.000077
    18  H   -0.000131   0.000020   0.020029  -0.014394   0.000039  -0.000822
    19  C   -0.000617   0.000100   0.037266   0.337661  -0.029861   0.089414
    20  H   -0.000037   0.000044   0.035850  -0.026756   0.010268  -0.003323
    21  H    0.000001  -0.000003  -0.001110  -0.010138  -0.000545   0.000510
    22  H   -0.000055  -0.000012  -0.010653  -0.040726  -0.000863   0.006728
    23  H    0.000175   0.000005   0.036099  -0.000904   0.000342  -0.005934
    24  H   -0.002362   0.000170  -0.081407  -0.218106   0.008609  -0.002920
    25  Cu  -0.022621   0.036162  -0.358388  -1.262519   0.022466   0.186468
    26  Cl   0.034354   0.011992   0.085398   0.704788  -0.010162  -0.003345
    27  O    0.327170   0.300790   0.013474   0.100778   0.001570  -0.021102
    28  O    0.002469  -0.000308   0.039299   0.080861  -0.001710  -0.012514
    29  H   -0.000652   0.000067   0.005916   0.015897  -0.000348  -0.001274
    30  H    0.000510  -0.000184   0.000587  -0.000991   0.001039   0.001085
    31  H    0.392750  -0.038410   0.006669   0.015851  -0.001038   0.001469
    32  H   -0.038410   0.373894  -0.001166  -0.008440   0.000198   0.000323
    33  N    0.006669  -0.001166   7.327742   0.683236  -0.012738  -0.040013
    34  C    0.015851  -0.008440   0.683236  13.686013  -0.064116   0.125588
    35  O   -0.001038   0.000198  -0.012738  -0.064116   7.706988  -0.116428
    36  O    0.001469   0.000323  -0.040013   0.125588  -0.116428   8.227006
    37  H   -0.000906   0.000053   0.172202  -0.097739  -0.004773  -0.007025
    38  H    0.001659  -0.000271   0.379432   0.080249   0.003575   0.002588
    39  H   -0.013688   0.004353  -0.119428  -0.204135   0.002998   0.025361
    40  H    0.000345  -0.000044   0.003056   0.241934   0.196231   0.017726
    41  C   -0.004194  -0.016597  -0.011496  -0.069999   0.002771  -0.010498
    42  N   -0.008492  -0.005040  -0.020313  -0.034282   0.016433  -0.086472
    43  O   -0.002778  -0.002497  -0.003124  -0.010546   0.000180   0.000200
    44  O    0.000057   0.001010   0.000013   0.000082  -0.000007   0.000108
    45  H    0.005325  -0.008661   0.003191   0.022393  -0.000265  -0.001478
    46  H   -0.004650  -0.001647  -0.009634  -0.130782  -0.016320   0.040769
    47  H    0.000023   0.000191  -0.000012   0.000053   0.000000   0.000101
              37         38         39         40         41         42
     1  C   -0.000218   0.000175  -0.003110  -0.000177  -0.485103  -0.016346
     2  C    0.000456   0.000958  -0.015546  -0.000258   2.728570   1.377341
     3  H   -0.000156   0.000107  -0.000016  -0.000273   0.011399   0.011179
     4  H   -0.000015   0.000001   0.000045   0.000003  -0.019208   0.000835
     5  H    0.000004   0.000015  -0.000277   0.000007   0.006339   0.011720
     6  C   -0.000115  -0.000016   0.000734  -0.000002   0.326906   0.014541
     7  H   -0.000001  -0.000002   0.000042   0.000000  -0.023691  -0.007900
     8  H   -0.000043   0.000022  -0.000203   0.000008  -0.085448  -0.010822
     9  H    0.000006   0.000001  -0.000012  -0.000003   0.036123   0.013914
    10  C   -0.001510  -0.001766   0.020950   0.000537  -7.021343  -3.503927
    11  H    0.000686  -0.000421   0.005828   0.000019   0.009121  -0.040227
    12  H   -0.000013  -0.000099   0.001460   0.000097  -0.204157  -0.249228
    13  C    0.133347  -0.097292   0.100396  -0.174782   0.017688  -0.032292
    14  C    0.020607   0.044450  -0.126466  -0.020507  -0.002318  -0.013480
    15  C    0.001348  -0.025196   0.033885   0.021190   0.000124  -0.004571
    16  H    0.004804  -0.003690  -0.001821  -0.000412  -0.000011   0.000054
    17  H    0.000656  -0.001488  -0.001476  -0.000584  -0.000007  -0.000070
    18  H   -0.010817   0.002207   0.015097   0.001513   0.000063  -0.000065
    19  C    0.014103   0.011954   0.013574  -0.018642   0.001108   0.012342
    20  H   -0.006364   0.002826  -0.002140   0.003046  -0.000161   0.000481
    21  H    0.002247  -0.001703   0.000739   0.000590   0.000056   0.000116
    22  H    0.003822  -0.000451   0.008103   0.002796   0.000427  -0.003046
    23  H   -0.019221   0.004594  -0.002647   0.000228  -0.000295   0.000179
    24  H    0.011663  -0.007186   0.020277  -0.016270   0.001692   0.004586
    25  Cu   0.082111  -0.050952   0.197206  -0.011034  -0.612781  -0.252739
    26  Cl  -0.033322   0.029790  -0.015015   0.004900  -0.159712  -0.150224
    27  O   -0.001799   0.001188  -0.002543   0.000760   0.017789  -0.088954
    28  O   -0.009572   0.002184  -0.007709   0.000509   0.073727  -0.125876
    29  H   -0.000845   0.000054   0.002262   0.000127  -0.019070  -0.014109
    30  H   -0.006449   0.001787   0.001642  -0.000067   0.005634   0.026891
    31  H   -0.000906   0.001659  -0.013688   0.000345  -0.004194  -0.008492
    32  H    0.000053  -0.000271   0.004353  -0.000044  -0.016597  -0.005040
    33  N    0.172202   0.379432  -0.119428   0.003056  -0.011496  -0.020313
    34  C   -0.097739   0.080249  -0.204135   0.241934  -0.069999  -0.034282
    35  O   -0.004773   0.003575   0.002998   0.196231   0.002771   0.016433
    36  O   -0.007025   0.002588   0.025361   0.017726  -0.010498  -0.086472
    37  H    0.366890  -0.037220   0.034679  -0.000418   0.000688   0.002238
    38  H   -0.037220   0.352847  -0.070105  -0.001449  -0.001437  -0.000441
    39  H    0.034679  -0.070105   0.827687   0.005311   0.026624   0.004668
    40  H   -0.000418  -0.001449   0.005311   0.434888  -0.000213  -0.004208
    41  C    0.000688  -0.001437   0.026624  -0.000213   9.383086   0.990948
    42  N    0.002238  -0.000441   0.004668  -0.004208   0.990948   8.052978
    43  O    0.000318  -0.000378   0.005131  -0.000034   0.447574   0.079544
    44  O   -0.000005   0.000002  -0.000137  -0.000001   0.230410  -0.009617
    45  H   -0.000267   0.000353  -0.001626   0.000012  -0.062407   0.291552
    46  H    0.002460  -0.001989   0.009973   0.005391   0.162039   0.336410
    47  H   -0.000006  -0.000009   0.000252   0.000001   0.132648   0.001946
              43         44         45         46         47
     1  C    0.004942   0.007837   0.023597  -0.003676  -0.008500
     2  C   -0.011591  -0.087647  -0.112271   0.294966   0.049711
     3  H   -0.001643   0.000027   0.001451  -0.058235   0.000250
     4  H    0.000045   0.000059   0.003757  -0.000581  -0.000214
     5  H    0.000262   0.000660  -0.000509   0.002391  -0.000077
     6  C    0.020800   0.028096   0.011467  -0.073378   0.002068
     7  H   -0.002789  -0.006966  -0.000433  -0.002228   0.000107
     8  H    0.004676  -0.003715   0.000868   0.001167  -0.005023
     9  H    0.000084   0.003413  -0.000223   0.000559   0.000342
    10  C   -0.113398   0.044922   0.163294  -0.524535  -0.167161
    11  H   -0.008494  -0.004410   0.000780  -0.009070   0.003002
    12  H   -0.016354  -0.021911  -0.008120  -0.003455   0.005338
    13  C    0.002933   0.000032  -0.019079  -0.016640   0.000089
    14  C   -0.000061  -0.000006   0.005140  -0.028319  -0.000012
    15  C   -0.000015   0.000000  -0.000477   0.002288   0.000002
    16  H    0.000001   0.000000  -0.000032   0.000069   0.000000
    17  H   -0.000001   0.000000   0.000006  -0.000006   0.000000
    18  H    0.000007   0.000000  -0.000014   0.000189   0.000000
    19  C    0.000056   0.000001  -0.000537   0.006300   0.000001
    20  H   -0.000019   0.000001   0.000151  -0.001612   0.000000
    21  H    0.000006   0.000000   0.000023   0.000313   0.000000
    22  H    0.000007  -0.000007  -0.000006   0.005022   0.000004
    23  H   -0.000016   0.000002   0.000095  -0.001516  -0.000001
    24  H    0.000412  -0.000008  -0.000354   0.001168   0.000002
    25  Cu   0.066852   0.025134  -0.015989   0.104734  -0.008585
    26  Cl  -0.075552   0.003143   0.003419  -0.038776  -0.000391
    27  O   -0.033357  -0.000803   0.005551   0.003249   0.000812
    28  O   -0.012716  -0.000157  -0.000642   0.018405   0.000957
    29  H   -0.005340   0.000245   0.000789  -0.002431   0.000084
    30  H    0.001383   0.000017   0.000551  -0.009794  -0.000015
    31  H   -0.002778   0.000057   0.005325  -0.004650   0.000023
    32  H   -0.002497   0.001010  -0.008661  -0.001647   0.000191
    33  N   -0.003124   0.000013   0.003191  -0.009634  -0.000012
    34  C   -0.010546   0.000082   0.022393  -0.130782   0.000053
    35  O    0.000180  -0.000007  -0.000265  -0.016320   0.000000
    36  O    0.000200   0.000108  -0.001478   0.040769   0.000101
    37  H    0.000318  -0.000005  -0.000267   0.002460  -0.000006
    38  H   -0.000378   0.000002   0.000353  -0.001989  -0.000009
    39  H    0.005131  -0.000137  -0.001626   0.009973   0.000252
    40  H   -0.000034  -0.000001   0.000012   0.005391   0.000001
    41  C    0.447574   0.230410  -0.062407   0.162039   0.132648
    42  N    0.079544  -0.009617   0.291552   0.336410   0.001946
    43  O    7.999735  -0.108044  -0.003947   0.009502  -0.006177
    44  O   -0.108044   7.785803  -0.001109   0.000451   0.264786
    45  H   -0.003947  -0.001109   0.377191  -0.034630  -0.001879
    46  H    0.009502   0.000451  -0.034630   0.750959   0.000162
    47  H   -0.006177   0.264786  -0.001879   0.000162   0.384770
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000371   0.000291  -0.000401  -0.000098  -0.000417  -0.001634
     2  C    0.000291  -0.031262  -0.001352  -0.000202   0.000072   0.000441
     3  H   -0.000401  -0.001352  -0.000216  -0.000050  -0.000239  -0.000166
     4  H   -0.000098  -0.000202  -0.000050   0.000032   0.000042   0.000274
     5  H   -0.000417   0.000072  -0.000239   0.000042  -0.000047   0.000385
     6  C   -0.001634   0.000441  -0.000166   0.000274   0.000385   0.006515
     7  H   -0.000033   0.000053   0.000013   0.000002   0.000009   0.000287
     8  H   -0.000071  -0.000604  -0.000016  -0.000001  -0.000030   0.000002
     9  H   -0.000104  -0.000603  -0.000012  -0.000017  -0.000019  -0.000019
    10  C   -0.000841   0.051267   0.001672   0.000116  -0.000315  -0.008626
    11  H   -0.000398   0.002257   0.000079   0.000032   0.000092   0.000591
    12  H   -0.000165   0.002480   0.000115   0.000056  -0.000017  -0.000368
    13  C   -0.000303   0.001984  -0.000212   0.000019   0.000013   0.000108
    14  C    0.000019  -0.000127   0.000004   0.000000  -0.000004  -0.000005
    15  C   -0.000010   0.000034  -0.000015   0.000001   0.000000   0.000003
    16  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    18  H   -0.000001   0.000004  -0.000001   0.000000   0.000000   0.000000
    19  C   -0.000012   0.000068  -0.000005   0.000000   0.000004   0.000005
    20  H    0.000002  -0.000012   0.000000   0.000000   0.000000  -0.000001
    21  H   -0.000001   0.000008   0.000000   0.000000   0.000001   0.000000
    22  H   -0.000014   0.000071   0.000014   0.000000   0.000002   0.000002
    23  H   -0.000006  -0.000033  -0.000016   0.000000  -0.000002   0.000003
    24  H    0.000010   0.000043   0.000015  -0.000001   0.000001  -0.000004
    25  Cu   0.001494  -0.002785   0.000276  -0.000128  -0.000375  -0.005370
    26  Cl   0.000375  -0.002490   0.000206  -0.000020  -0.000028  -0.000764
    27  O   -0.000483   0.001187  -0.000144   0.000020  -0.000005   0.000455
    28  O   -0.001742   0.001825  -0.000520   0.000054  -0.000026   0.002056
    29  H    0.000063   0.000205   0.000024  -0.000001  -0.000014  -0.000240
    30  H    0.000272  -0.000406   0.000128  -0.000009   0.000001  -0.000222
    31  H   -0.000024   0.000081  -0.000007   0.000001  -0.000002   0.000003
    32  H   -0.000026  -0.000110  -0.000015   0.000001  -0.000001   0.000014
    33  N   -0.000007  -0.000257  -0.000019   0.000000  -0.000005  -0.000005
    34  C    0.000180  -0.003075   0.000105  -0.000011  -0.000057  -0.000087
    35  O   -0.000002   0.000096   0.000009   0.000000   0.000002   0.000001
    36  O   -0.000204   0.000140  -0.000069   0.000005  -0.000001   0.000056
    37  H    0.000070  -0.000041   0.000046  -0.000002   0.000003  -0.000040
    38  H    0.000016  -0.000036   0.000014  -0.000001   0.000000  -0.000011
    39  H   -0.000334   0.000542  -0.000178   0.000012  -0.000002   0.000259
    40  H   -0.000006  -0.000007  -0.000007   0.000001  -0.000001   0.000001
    41  C    0.002274  -0.004917   0.001323  -0.000163   0.000613   0.003598
    42  N    0.003688  -0.015141  -0.000330  -0.000076   0.000205  -0.001164
    43  O   -0.000537  -0.002095  -0.000148   0.000014   0.000006   0.001244
    44  O   -0.000128  -0.000715  -0.000028   0.000002  -0.000012   0.000180
    45  H   -0.000069   0.001061   0.000067  -0.000002  -0.000023  -0.000176
    46  H   -0.000829   0.004651  -0.000112   0.000121   0.000160   0.000982
    47  H    0.000005   0.000083   0.000014  -0.000001   0.000004   0.000123
               7          8          9         10         11         12
     1  C   -0.000033  -0.000071  -0.000104  -0.000841  -0.000398  -0.000165
     2  C    0.000053  -0.000604  -0.000603   0.051267   0.002257   0.002480
     3  H    0.000013  -0.000016  -0.000012   0.001672   0.000079   0.000115
     4  H    0.000002  -0.000001  -0.000017   0.000116   0.000032   0.000056
     5  H    0.000009  -0.000030  -0.000019  -0.000315   0.000092  -0.000017
     6  C    0.000287   0.000002  -0.000019  -0.008626   0.000591  -0.000368
     7  H    0.000015   0.000010   0.000012  -0.000575  -0.000036  -0.000043
     8  H    0.000010  -0.000095  -0.000018   0.000228   0.000085   0.000038
     9  H    0.000012  -0.000018  -0.000059   0.001059   0.000051   0.000051
    10  C   -0.000575   0.000228   0.001059  -0.085156  -0.002812  -0.002716
    11  H   -0.000036   0.000085   0.000051  -0.002812  -0.000369  -0.000108
    12  H   -0.000043   0.000038   0.000051  -0.002716  -0.000108   0.001032
    13  C   -0.000001   0.000002   0.000003  -0.001922   0.000034  -0.000065
    14  C    0.000000   0.000000   0.000000   0.000018  -0.000016  -0.000004
    15  C    0.000000   0.000000   0.000000  -0.000020   0.000008   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000  -0.000001   0.000001   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000003
    20  H    0.000000   0.000000   0.000000   0.000013   0.000001   0.000001
    21  H    0.000000   0.000000   0.000000  -0.000005  -0.000001   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000080  -0.000011  -0.000004
    23  H    0.000000   0.000000   0.000000   0.000036   0.000011   0.000001
    24  H    0.000000   0.000000   0.000000  -0.000040  -0.000009  -0.000004
    25  Cu  -0.000045  -0.000150   0.000051  -0.012066  -0.000899  -0.000109
    26  Cl   0.000001  -0.000026   0.000007  -0.001875  -0.000592  -0.000187
    27  O    0.000003  -0.000001   0.000003  -0.003212   0.000208  -0.000009
    28  O    0.000018  -0.000039   0.000009  -0.003353   0.000968   0.000061
    29  H   -0.000001  -0.000002   0.000007  -0.000666  -0.000107  -0.000030
    30  H    0.000001  -0.000002  -0.000001   0.000445  -0.000170  -0.000007
    31  H    0.000000  -0.000001   0.000001  -0.000776  -0.000013  -0.000037
    32  H    0.000001  -0.000004   0.000000   0.000215   0.000002  -0.000002
    33  N    0.000000  -0.000001   0.000000   0.000148   0.000033   0.000006
    34  C    0.000003  -0.000014  -0.000001   0.001634   0.000001   0.000016
    35  O    0.000000   0.000000   0.000000  -0.000092  -0.000005  -0.000004
    36  O    0.000001  -0.000001   0.000000  -0.000159   0.000034   0.000006
    37  H    0.000000   0.000002   0.000000   0.000042  -0.000056  -0.000003
    38  H    0.000000   0.000000   0.000000  -0.000005  -0.000020  -0.000003
    39  H    0.000002  -0.000007   0.000001  -0.000465   0.000243   0.000032
    40  H    0.000000   0.000000   0.000000  -0.000022   0.000002  -0.000002
    41  C    0.000186   0.000808  -0.000201   0.029059  -0.000215   0.000584
    42  N    0.000079  -0.000002  -0.000184   0.033467   0.000162   0.001112
    43  O    0.000030  -0.000101  -0.000020   0.003004   0.000356   0.000191
    44  O    0.000000  -0.000035   0.000000  -0.001292   0.000054   0.000070
    45  H   -0.000010   0.000001   0.000004  -0.002310  -0.000071  -0.000236
    46  H    0.000003   0.000014   0.000012  -0.004460   0.000106  -0.000360
    47  H    0.000000   0.000048   0.000004  -0.000052  -0.000008  -0.000014
              13         14         15         16         17         18
     1  C   -0.000303   0.000019  -0.000010   0.000000   0.000000  -0.000001
     2  C    0.001984  -0.000127   0.000034  -0.000001   0.000000   0.000004
     3  H   -0.000212   0.000004  -0.000015   0.000000  -0.000001  -0.000001
     4  H    0.000019   0.000000   0.000001   0.000000   0.000000   0.000000
     5  H    0.000013  -0.000004   0.000000   0.000000   0.000000   0.000000
     6  C    0.000108  -0.000005   0.000003   0.000000   0.000000   0.000000
     7  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     9  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.001922   0.000018  -0.000020   0.000000   0.000001  -0.000001
    11  H    0.000034  -0.000016   0.000008   0.000000   0.000000   0.000001
    12  H   -0.000065  -0.000004   0.000000   0.000000   0.000000   0.000000
    13  C    0.008359  -0.008293   0.009413  -0.000347   0.000992   0.000891
    14  C   -0.008293   0.011727  -0.010082   0.000442  -0.001187  -0.001399
    15  C    0.009413  -0.010082   0.005794  -0.000357   0.000603   0.001017
    16  H   -0.000347   0.000442  -0.000357   0.000003  -0.000031  -0.000042
    17  H    0.000992  -0.001187   0.000603  -0.000031  -0.000001   0.000119
    18  H    0.000891  -0.001399   0.001017  -0.000042   0.000119   0.000200
    19  C    0.000846  -0.000835   0.001831  -0.000037   0.000195   0.000130
    20  H    0.000288   0.000035  -0.000134   0.000027  -0.000064  -0.000031
    21  H    0.000587  -0.000596   0.000560  -0.000005   0.000092   0.000057
    22  H   -0.000807   0.000265  -0.000002  -0.000006   0.000037   0.000007
    23  H    0.001678  -0.000943  -0.000254  -0.000006  -0.000114   0.000016
    24  H   -0.003189   0.001575   0.000391   0.000013   0.000124  -0.000031
    25  Cu   0.006504  -0.002076   0.002590  -0.000001   0.000105   0.000249
    26  Cl  -0.020812   0.004647  -0.002330   0.000048  -0.000054  -0.000325
    27  O    0.002810  -0.000363   0.000047  -0.000004  -0.000001   0.000009
    28  O    0.003795  -0.000663   0.000084  -0.000005   0.000000   0.000025
    29  H   -0.000494   0.000074  -0.000047   0.000000  -0.000002  -0.000008
    30  H   -0.001581   0.000356  -0.000086   0.000001  -0.000002  -0.000018
    31  H   -0.001002   0.000053  -0.000062  -0.000001  -0.000002  -0.000003
    32  H    0.000064  -0.000019   0.000002   0.000000   0.000000   0.000000
    33  N    0.010459  -0.005249   0.000764  -0.000037  -0.000088   0.000191
    34  C   -0.036662   0.018976  -0.013852   0.000436  -0.000859  -0.001459
    35  O    0.003502  -0.000733   0.000618  -0.000007   0.000022   0.000031
    36  O    0.004004  -0.000683   0.000768  -0.000005   0.000040   0.000049
    37  H   -0.003582   0.002284  -0.000226   0.000038   0.000035  -0.000157
    38  H   -0.005937   0.004799  -0.002948   0.000099  -0.000139  -0.000507
    39  H    0.022649  -0.012107   0.005927  -0.000217   0.000189   0.000999
    40  H   -0.001368   0.000186  -0.000350  -0.000004  -0.000021  -0.000008
    41  C    0.000255   0.000070   0.000037   0.000001   0.000002   0.000003
    42  N    0.003696   0.000191   0.000152   0.000001   0.000003   0.000004
    43  O    0.000282  -0.000017   0.000002   0.000000   0.000000   0.000000
    44  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000599   0.000043  -0.000019   0.000000  -0.000001  -0.000002
    46  H    0.001398  -0.000132   0.000111   0.000000   0.000006   0.000009
    47  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C   -0.000012   0.000002  -0.000001  -0.000014  -0.000006   0.000010
     2  C    0.000068  -0.000012   0.000008   0.000071  -0.000033   0.000043
     3  H   -0.000005   0.000000   0.000000   0.000014  -0.000016   0.000015
     4  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     5  H    0.000004   0.000000   0.000001   0.000002  -0.000002   0.000001
     6  C    0.000005  -0.000001   0.000000   0.000002   0.000003  -0.000004
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000013  -0.000005  -0.000080   0.000036  -0.000040
    11  H    0.000001   0.000001  -0.000001  -0.000011   0.000011  -0.000009
    12  H    0.000003   0.000001   0.000000  -0.000004   0.000001  -0.000004
    13  C    0.000846   0.000288   0.000587  -0.000807   0.001678  -0.003189
    14  C   -0.000835   0.000035  -0.000596   0.000265  -0.000943   0.001575
    15  C    0.001831  -0.000134   0.000560  -0.000002  -0.000254   0.000391
    16  H   -0.000037   0.000027  -0.000005  -0.000006  -0.000006   0.000013
    17  H    0.000195  -0.000064   0.000092   0.000037  -0.000114   0.000124
    18  H    0.000130  -0.000031   0.000057   0.000007   0.000016  -0.000031
    19  C   -0.001080   0.000074  -0.000088  -0.000108   0.000682  -0.000613
    20  H    0.000074  -0.000078  -0.000014   0.000055  -0.000059   0.000144
    21  H   -0.000088  -0.000014  -0.000062  -0.000036   0.000153  -0.000074
    22  H   -0.000108   0.000055  -0.000036  -0.000120   0.000165  -0.000117
    23  H    0.000682  -0.000059   0.000153   0.000165  -0.000509   0.000276
    24  H   -0.000613   0.000144  -0.000074  -0.000117   0.000276  -0.001481
    25  Cu  -0.000375   0.000012  -0.000056  -0.000243   0.000543  -0.002143
    26  Cl  -0.000839   0.000126  -0.000050  -0.000051  -0.000046   0.000436
    27  O    0.000107  -0.000019   0.000006   0.000022  -0.000021   0.000194
    28  O    0.000362  -0.000019   0.000022   0.000059  -0.000115   0.000099
    29  H   -0.000013   0.000002   0.000000  -0.000002  -0.000009   0.000017
    30  H   -0.000166   0.000009  -0.000006  -0.000018   0.000029  -0.000015
    31  H    0.000000   0.000003   0.000000   0.000000  -0.000007   0.000099
    32  H    0.000003  -0.000001   0.000000   0.000002  -0.000002   0.000037
    33  N    0.001599  -0.000287   0.000133   0.000396  -0.000872   0.001924
    34  C   -0.002329   0.000102  -0.000655   0.000609  -0.001147   0.003083
    35  O    0.000008  -0.000071   0.000010  -0.000003   0.000042  -0.000216
    36  O   -0.000110  -0.000016  -0.000013  -0.000052   0.000164  -0.000197
    37  H   -0.001125   0.000077  -0.000161  -0.000161   0.000486  -0.000566
    38  H   -0.000699   0.000109  -0.000109  -0.000052   0.000091  -0.000151
    39  H    0.002556  -0.000270   0.000290   0.000148  -0.000307   0.000674
    40  H    0.000095   0.000049   0.000024  -0.000009  -0.000037   0.000149
    41  C   -0.000053   0.000001  -0.000005  -0.000016   0.000048  -0.000170
    42  N   -0.000200  -0.000021  -0.000008   0.000042   0.000044  -0.000162
    43  O    0.000006  -0.000001   0.000000   0.000003  -0.000001   0.000007
    44  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H   -0.000017   0.000001  -0.000001   0.000000  -0.000005   0.000017
    46  H    0.000060  -0.000004   0.000003  -0.000030   0.000047  -0.000095
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
              25         26         27         28         29         30
     1  C    0.001494   0.000375  -0.000483  -0.001742   0.000063   0.000272
     2  C   -0.002785  -0.002490   0.001187   0.001825   0.000205  -0.000406
     3  H    0.000276   0.000206  -0.000144  -0.000520   0.000024   0.000128
     4  H   -0.000128  -0.000020   0.000020   0.000054  -0.000001  -0.000009
     5  H   -0.000375  -0.000028  -0.000005  -0.000026  -0.000014   0.000001
     6  C   -0.005370  -0.000764   0.000455   0.002056  -0.000240  -0.000222
     7  H   -0.000045   0.000001   0.000003   0.000018  -0.000001   0.000001
     8  H   -0.000150  -0.000026  -0.000001  -0.000039  -0.000002  -0.000002
     9  H    0.000051   0.000007   0.000003   0.000009   0.000007  -0.000001
    10  C   -0.012066  -0.001875  -0.003212  -0.003353  -0.000666   0.000445
    11  H   -0.000899  -0.000592   0.000208   0.000968  -0.000107  -0.000170
    12  H   -0.000109  -0.000187  -0.000009   0.000061  -0.000030  -0.000007
    13  C    0.006504  -0.020812   0.002810   0.003795  -0.000494  -0.001581
    14  C   -0.002076   0.004647  -0.000363  -0.000663   0.000074   0.000356
    15  C    0.002590  -0.002330   0.000047   0.000084  -0.000047  -0.000086
    16  H   -0.000001   0.000048  -0.000004  -0.000005   0.000000   0.000001
    17  H    0.000105  -0.000054  -0.000001   0.000000  -0.000002  -0.000002
    18  H    0.000249  -0.000325   0.000009   0.000025  -0.000008  -0.000018
    19  C   -0.000375  -0.000839   0.000107   0.000362  -0.000013  -0.000166
    20  H    0.000012   0.000126  -0.000019  -0.000019   0.000002   0.000009
    21  H   -0.000056  -0.000050   0.000006   0.000022   0.000000  -0.000006
    22  H   -0.000243  -0.000051   0.000022   0.000059  -0.000002  -0.000018
    23  H    0.000543  -0.000046  -0.000021  -0.000115  -0.000009   0.000029
    24  H   -0.002143   0.000436   0.000194   0.000099   0.000017  -0.000015
    25  Cu   0.924151  -0.049524  -0.030973  -0.032178   0.000564   0.000971
    26  Cl  -0.049524   0.186589  -0.027534  -0.032892   0.003598   0.003859
    27  O   -0.030973  -0.027534   0.078637   0.003505  -0.000249  -0.000207
    28  O   -0.032178  -0.032892   0.003505   0.086944  -0.004036  -0.003974
    29  H    0.000564   0.003598  -0.000249  -0.004036   0.000288   0.000982
    30  H    0.000971   0.003859  -0.000207  -0.003974   0.000982   0.000845
    31  H    0.001695   0.001751  -0.002907  -0.000260   0.000006   0.000024
    32  H    0.002372   0.000332  -0.002439  -0.000004  -0.000006   0.000003
    33  N    0.001356   0.005879  -0.000727  -0.001866   0.000086   0.000617
    34  C   -0.008713   0.032159  -0.006928  -0.009125   0.000738   0.002729
    35  O   -0.000629  -0.000357   0.000250   0.000123  -0.000001  -0.000026
    36  O    0.000610  -0.002046   0.000067   0.001113  -0.000052  -0.000324
    37  H   -0.003549   0.002823  -0.000108  -0.000130   0.000206   0.000160
    38  H   -0.003600   0.004069  -0.000227  -0.000488   0.000124   0.000196
    39  H    0.024440  -0.037502   0.003889   0.006377  -0.001310  -0.001678
    40  H    0.000262  -0.000021  -0.000071  -0.000032  -0.000003   0.000002
    41  C    0.009516   0.001731   0.007789   0.009776   0.000198  -0.000766
    42  N    0.010280   0.007782  -0.003859  -0.008368   0.000941   0.000203
    43  O   -0.005195  -0.005376   0.003133   0.002925  -0.000217  -0.000129
    44  O   -0.000715  -0.000170   0.000011  -0.000007  -0.000019  -0.000008
    45  H   -0.000192   0.000682  -0.000555  -0.000552   0.000028   0.000072
    46  H   -0.006397  -0.002633   0.001719   0.003913  -0.000243  -0.000686
    47  H    0.000047   0.000005   0.000084   0.000070   0.000000  -0.000002
              31         32         33         34         35         36
     1  C   -0.000024  -0.000026  -0.000007   0.000180  -0.000002  -0.000204
     2  C    0.000081  -0.000110  -0.000257  -0.003075   0.000096   0.000140
     3  H   -0.000007  -0.000015  -0.000019   0.000105   0.000009  -0.000069
     4  H    0.000001   0.000001   0.000000  -0.000011   0.000000   0.000005
     5  H   -0.000002  -0.000001  -0.000005  -0.000057   0.000002  -0.000001
     6  C    0.000003   0.000014  -0.000005  -0.000087   0.000001   0.000056
     7  H    0.000000   0.000001   0.000000   0.000003   0.000000   0.000001
     8  H   -0.000001  -0.000004  -0.000001  -0.000014   0.000000  -0.000001
     9  H    0.000001   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  C   -0.000776   0.000215   0.000148   0.001634  -0.000092  -0.000159
    11  H   -0.000013   0.000002   0.000033   0.000001  -0.000005   0.000034
    12  H   -0.000037  -0.000002   0.000006   0.000016  -0.000004   0.000006
    13  C   -0.001002   0.000064   0.010459  -0.036662   0.003502   0.004004
    14  C    0.000053  -0.000019  -0.005249   0.018976  -0.000733  -0.000683
    15  C   -0.000062   0.000002   0.000764  -0.013852   0.000618   0.000768
    16  H   -0.000001   0.000000  -0.000037   0.000436  -0.000007  -0.000005
    17  H   -0.000002   0.000000  -0.000088  -0.000859   0.000022   0.000040
    18  H   -0.000003   0.000000   0.000191  -0.001459   0.000031   0.000049
    19  C    0.000000   0.000003   0.001599  -0.002329   0.000008  -0.000110
    20  H    0.000003  -0.000001  -0.000287   0.000102  -0.000071  -0.000016
    21  H    0.000000   0.000000   0.000133  -0.000655   0.000010  -0.000013
    22  H    0.000000   0.000002   0.000396   0.000609  -0.000003  -0.000052
    23  H   -0.000007  -0.000002  -0.000872  -0.001147   0.000042   0.000164
    24  H    0.000099   0.000037   0.001924   0.003083  -0.000216  -0.000197
    25  Cu   0.001695   0.002372   0.001356  -0.008713  -0.000629   0.000610
    26  Cl   0.001751   0.000332   0.005879   0.032159  -0.000357  -0.002046
    27  O   -0.002907  -0.002439  -0.000727  -0.006928   0.000250   0.000067
    28  O   -0.000260  -0.000004  -0.001866  -0.009125   0.000123   0.001113
    29  H    0.000006  -0.000006   0.000086   0.000738  -0.000001  -0.000052
    30  H    0.000024   0.000003   0.000617   0.002729  -0.000026  -0.000324
    31  H   -0.000791   0.000378  -0.000047   0.000883   0.000026  -0.000114
    32  H    0.000378   0.000603  -0.000013  -0.000142   0.000022  -0.000025
    33  N   -0.000047  -0.000013  -0.010580  -0.007040   0.000363   0.000589
    34  C    0.000883  -0.000142  -0.007040   0.060490  -0.003610  -0.005763
    35  O    0.000026   0.000022   0.000363  -0.003610  -0.000112   0.000249
    36  O   -0.000114  -0.000025   0.000589  -0.005763   0.000249  -0.001093
    37  H    0.000084   0.000009   0.002758   0.005172  -0.000208  -0.000547
    38  H    0.000069   0.000006   0.000608   0.008558  -0.000151  -0.000338
    39  H   -0.000937  -0.000222  -0.000929  -0.037070   0.000890   0.001850
    40  H   -0.000020  -0.000006  -0.000068   0.001243   0.000086   0.000010
    41  C    0.000670   0.000202   0.000394   0.002634  -0.000114   0.001068
    42  N    0.001110   0.000210   0.000603   0.001230  -0.000068   0.001372
    43  O   -0.000094  -0.000156  -0.000050  -0.000516   0.000008  -0.000178
    44  O   -0.000017  -0.000037  -0.000001  -0.000022   0.000000  -0.000008
    45  H   -0.000028   0.000039  -0.000007   0.000694  -0.000029  -0.000148
    46  H    0.000018   0.000049   0.000114  -0.001683  -0.000024   0.000449
    47  H    0.000005   0.000001   0.000002   0.000018   0.000000   0.000004
              37         38         39         40         41         42
     1  C    0.000070   0.000016  -0.000334  -0.000006   0.002274   0.003688
     2  C   -0.000041  -0.000036   0.000542  -0.000007  -0.004917  -0.015141
     3  H    0.000046   0.000014  -0.000178  -0.000007   0.001323  -0.000330
     4  H   -0.000002  -0.000001   0.000012   0.000001  -0.000163  -0.000076
     5  H    0.000003   0.000000  -0.000002  -0.000001   0.000613   0.000205
     6  C   -0.000040  -0.000011   0.000259   0.000001   0.003598  -0.001164
     7  H    0.000000   0.000000   0.000002   0.000000   0.000186   0.000079
     8  H    0.000002   0.000000  -0.000007   0.000000   0.000808  -0.000002
     9  H    0.000000   0.000000   0.000001   0.000000  -0.000201  -0.000184
    10  C    0.000042  -0.000005  -0.000465  -0.000022   0.029059   0.033467
    11  H   -0.000056  -0.000020   0.000243   0.000002  -0.000215   0.000162
    12  H   -0.000003  -0.000003   0.000032  -0.000002   0.000584   0.001112
    13  C   -0.003582  -0.005937   0.022649  -0.001368   0.000255   0.003696
    14  C    0.002284   0.004799  -0.012107   0.000186   0.000070   0.000191
    15  C   -0.000226  -0.002948   0.005927  -0.000350   0.000037   0.000152
    16  H    0.000038   0.000099  -0.000217  -0.000004   0.000001   0.000001
    17  H    0.000035  -0.000139   0.000189  -0.000021   0.000002   0.000003
    18  H   -0.000157  -0.000507   0.000999  -0.000008   0.000003   0.000004
    19  C   -0.001125  -0.000699   0.002556   0.000095  -0.000053  -0.000200
    20  H    0.000077   0.000109  -0.000270   0.000049   0.000001  -0.000021
    21  H   -0.000161  -0.000109   0.000290   0.000024  -0.000005  -0.000008
    22  H   -0.000161  -0.000052   0.000148  -0.000009  -0.000016   0.000042
    23  H    0.000486   0.000091  -0.000307  -0.000037   0.000048   0.000044
    24  H   -0.000566  -0.000151   0.000674   0.000149  -0.000170  -0.000162
    25  Cu  -0.003549  -0.003600   0.024440   0.000262   0.009516   0.010280
    26  Cl   0.002823   0.004069  -0.037502  -0.000021   0.001731   0.007782
    27  O   -0.000108  -0.000227   0.003889  -0.000071   0.007789  -0.003859
    28  O   -0.000130  -0.000488   0.006377  -0.000032   0.009776  -0.008368
    29  H    0.000206   0.000124  -0.001310  -0.000003   0.000198   0.000941
    30  H    0.000160   0.000196  -0.001678   0.000002  -0.000766   0.000203
    31  H    0.000084   0.000069  -0.000937  -0.000020   0.000670   0.001110
    32  H    0.000009   0.000006  -0.000222  -0.000006   0.000202   0.000210
    33  N    0.002758   0.000608  -0.000929  -0.000068   0.000394   0.000603
    34  C    0.005172   0.008558  -0.037070   0.001243   0.002634   0.001230
    35  O   -0.000208  -0.000151   0.000890   0.000086  -0.000114  -0.000068
    36  O   -0.000547  -0.000338   0.001850   0.000010   0.001068   0.001372
    37  H   -0.001103   0.000462  -0.001951   0.000084  -0.000367  -0.000310
    38  H    0.000462   0.002326  -0.006753   0.000036  -0.000082   0.000003
    39  H   -0.001951  -0.006753   0.026193  -0.000257   0.002192   0.000023
    40  H    0.000084   0.000036  -0.000257  -0.000198   0.000072   0.000167
    41  C   -0.000367  -0.000082   0.002192   0.000072  -0.040690  -0.034385
    42  N   -0.000310   0.000003   0.000023   0.000167  -0.034385   0.078177
    43  O   -0.000032  -0.000019   0.000521  -0.000001   0.004951  -0.002265
    44  O    0.000001   0.000000  -0.000008   0.000000   0.002983   0.000274
    45  H    0.000041   0.000024  -0.000293   0.000003   0.000629   0.001961
    46  H   -0.000242  -0.000115   0.001383   0.000012  -0.000244  -0.001384
    47  H   -0.000002   0.000000   0.000017   0.000000  -0.000627  -0.000186
              43         44         45         46         47
     1  C   -0.000537  -0.000128  -0.000069  -0.000829   0.000005
     2  C   -0.002095  -0.000715   0.001061   0.004651   0.000083
     3  H   -0.000148  -0.000028   0.000067  -0.000112   0.000014
     4  H    0.000014   0.000002  -0.000002   0.000121  -0.000001
     5  H    0.000006  -0.000012  -0.000023   0.000160   0.000004
     6  C    0.001244   0.000180  -0.000176   0.000982   0.000123
     7  H    0.000030   0.000000  -0.000010   0.000003   0.000000
     8  H   -0.000101  -0.000035   0.000001   0.000014   0.000048
     9  H   -0.000020   0.000000   0.000004   0.000012   0.000004
    10  C    0.003004  -0.001292  -0.002310  -0.004460  -0.000052
    11  H    0.000356   0.000054  -0.000071   0.000106  -0.000008
    12  H    0.000191   0.000070  -0.000236  -0.000360  -0.000014
    13  C    0.000282   0.000000  -0.000599   0.001398  -0.000005
    14  C   -0.000017   0.000000   0.000043  -0.000132   0.000000
    15  C    0.000002   0.000000  -0.000019   0.000111   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000  -0.000001   0.000006   0.000000
    18  H    0.000000   0.000000  -0.000002   0.000009   0.000000
    19  C    0.000006   0.000000  -0.000017   0.000060   0.000000
    20  H   -0.000001   0.000000   0.000001  -0.000004   0.000000
    21  H    0.000000   0.000000  -0.000001   0.000003   0.000000
    22  H    0.000003   0.000000   0.000000  -0.000030   0.000000
    23  H   -0.000001   0.000000  -0.000005   0.000047   0.000000
    24  H    0.000007   0.000001   0.000017  -0.000095  -0.000001
    25  Cu  -0.005195  -0.000715  -0.000192  -0.006397   0.000047
    26  Cl  -0.005376  -0.000170   0.000682  -0.002633   0.000005
    27  O    0.003133   0.000011  -0.000555   0.001719   0.000084
    28  O    0.002925  -0.000007  -0.000552   0.003913   0.000070
    29  H   -0.000217  -0.000019   0.000028  -0.000243   0.000000
    30  H   -0.000129  -0.000008   0.000072  -0.000686  -0.000002
    31  H   -0.000094  -0.000017  -0.000028   0.000018   0.000005
    32  H   -0.000156  -0.000037   0.000039   0.000049   0.000001
    33  N   -0.000050  -0.000001  -0.000007   0.000114   0.000002
    34  C   -0.000516  -0.000022   0.000694  -0.001683   0.000018
    35  O    0.000008   0.000000  -0.000029  -0.000024   0.000000
    36  O   -0.000178  -0.000008  -0.000148   0.000449   0.000004
    37  H   -0.000032   0.000001   0.000041  -0.000242  -0.000002
    38  H   -0.000019   0.000000   0.000024  -0.000115   0.000000
    39  H    0.000521  -0.000008  -0.000293   0.001383   0.000017
    40  H   -0.000001   0.000000   0.000003   0.000012   0.000000
    41  C    0.004951   0.002983   0.000629  -0.000244  -0.000627
    42  N   -0.002265   0.000274   0.001961  -0.001384  -0.000186
    43  O   -0.000295  -0.000218  -0.000125   0.000908   0.000136
    44  O   -0.000218  -0.000399  -0.000010   0.000075   0.000210
    45  H   -0.000125  -0.000010  -0.002452  -0.000345   0.000004
    46  H    0.000908   0.000075  -0.000345  -0.000470  -0.000019
    47  H    0.000136   0.000210   0.000004  -0.000019  -0.000015
 Mulliken charges and spin densities:
               1          2
     1  C   -0.546924   0.000229
     2  C    0.356281   0.002673
     3  H    0.140509  -0.000153
     4  H    0.166389   0.000023
     5  H    0.171495  -0.000029
     6  C   -0.755240  -0.001315
     7  H    0.181415  -0.000015
     8  H    0.189109   0.000016
     9  H    0.168970   0.000017
    10  C   -0.790389  -0.011492
    11  H    0.252009  -0.000502
    12  H    0.332104   0.001354
    13  C    0.208585  -0.002544
    14  C    0.244337   0.000231
    15  C   -0.722450  -0.000037
    16  H    0.173397  -0.000005
    17  H    0.192292   0.000002
    18  H    0.161385   0.000022
    19  C   -0.631260  -0.000071
    20  H    0.217551   0.000028
    21  H    0.204760   0.000000
    22  H    0.196420  -0.000040
    23  H    0.163008   0.000006
    24  H    0.368025   0.000050
    25  Cu   0.479568   0.819600
    26  Cl  -0.895254   0.068559
    27  O   -0.384861   0.023110
    28  O   -0.388900   0.023790
    29  H    0.309123   0.000379
    30  H    0.333029   0.001396
    31  H    0.289332  -0.000193
    32  H    0.358655   0.001336
    33  N   -0.216816   0.000868
    34  C   -0.705444   0.000873
    35  O   -0.049950  -0.000106
    36  O   -0.231448   0.000504
    37  H    0.383431   0.000216
    38  H    0.380543  -0.000781
    39  H    0.218824  -0.000501
    40  H    0.308156  -0.000034
    41  C    0.196591   0.000651
    42  N    0.431847   0.079070
    43  O   -0.225778  -0.000058
    44  O   -0.151760   0.000012
    45  H    0.354000  -0.002904
    46  H    0.214974  -0.004183
    47  H    0.350362  -0.000048
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.068531   0.000070
     2  C    0.608290   0.002171
     6  C   -0.215747  -0.001298
    10  C   -0.458285  -0.010139
    13  C    0.576610  -0.002495
    14  C    0.461888   0.000259
    15  C   -0.195378  -0.000018
    19  C   -0.067073  -0.000104
    25  Cu   0.479568   0.819600
    26  Cl  -0.895254   0.068559
    27  O    0.263126   0.024253
    28  O    0.253252   0.025565
    33  N    0.765983  -0.000199
    34  C   -0.705444   0.000873
    35  O    0.258206  -0.000140
    36  O   -0.231448   0.000504
    41  C    0.196591   0.000651
    42  N    1.000821   0.071983
    43  O   -0.225778  -0.000058
    44  O    0.198602  -0.000036
 APT charges:
               1
     1  C    0.054707
     2  C    0.173659
     3  H   -0.029954
     4  H   -0.016252
     5  H   -0.016500
     6  C    0.061496
     7  H   -0.012278
     8  H   -0.017144
     9  H   -0.012773
    10  C    0.213204
    11  H   -0.019492
    12  H   -0.001682
    13  C    0.186459
    14  C    0.187894
    15  C    0.030749
    16  H   -0.008106
    17  H    0.003144
    18  H   -0.014766
    19  C    0.005398
    20  H   -0.037812
    21  H    0.014744
    22  H   -0.009903
    23  H   -0.013627
    24  H    0.039097
    25  Cu   1.932735
    26  Cl  -0.946989
    27  O   -0.822040
    28  O   -0.810020
    29  H    0.406633
    30  H    0.414845
    31  H    0.419854
    32  H    0.401012
    33  N   -0.511056
    34  C    1.625808
    35  O   -0.943260
    36  O   -1.203654
    37  H    0.312346
    38  H    0.321398
    39  H    0.519764
    40  H    0.446840
    41  C    1.572723
    42  N   -0.690268
    43  O   -1.165886
    44  O   -0.957287
    45  H    0.230458
    46  H    0.267147
    47  H    0.418633
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.007999
     2  C    0.154166
     6  C    0.019301
    10  C    0.211522
    13  C    0.225556
    14  C    0.150082
    15  C    0.011022
    19  C   -0.003388
    25  Cu   1.932735
    26  Cl  -0.946989
    27  O   -0.001174
    28  O    0.011459
    33  N    0.642453
    34  C    1.625808
    35  O   -0.496420
    36  O   -1.203654
    41  C    1.572723
    42  N   -0.192663
    43  O   -1.165886
    44  O   -0.538654
 Electronic spatial extent (au):  <R**2>=           9001.8117
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.8312    Y=              1.8439    Z=              2.2703  Tot=             11.2191
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.2974   YY=           -123.2526   ZZ=            -98.7258
   XY=              2.6630   XZ=             -7.2848   YZ=            -11.0714
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             67.1279   YY=            -45.8274   ZZ=            -21.3006
   XY=              2.6630   XZ=             -7.2848   YZ=            -11.0714
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            232.9471  YYY=            -16.2984  ZZZ=             17.4994  XYY=            -22.8892
  XXY=            -28.4982  XXZ=             10.5885  XZZ=             21.4870  YZZ=            -26.7342
  YYZ=             36.0974  XYZ=             16.2768
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6239.7188 YYYY=          -2041.1625 ZZZZ=           -673.0091 XXXY=            331.1539
 XXXZ=              5.7566 YYYX=             92.7971 YYYZ=           -118.8508 ZZZX=              5.3571
 ZZZY=            -40.3903 XXYY=          -1459.5628 XXZZ=          -1333.2918 YYZZ=           -430.7372
 XXYZ=             34.6089 YYXZ=            -15.5183 ZZXY=             32.5286
 N-N= 2.583197641050D+03 E-N=-1.237766338600D+04  KE= 3.053482801568D+03
  Exact polarizability: 249.210  -6.890 228.332  -1.029   7.498 211.548
 Approx polarizability: 212.511  -4.889 200.121  -0.686   7.043 196.251
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.01166       0.00416       0.00389
     2  C(13)              0.00001       0.01372       0.00490       0.00458
     3  H(1)               0.00003       0.12208       0.04356       0.04072
     4  H(1)               0.00000       0.00770       0.00275       0.00257
     5  H(1)               0.00000       0.01920       0.00685       0.00640
     6  C(13)             -0.00005      -0.05476      -0.01954      -0.01827
     7  H(1)               0.00001       0.05648       0.02015       0.01884
     8  H(1)               0.00000       0.00695       0.00248       0.00232
     9  H(1)               0.00001       0.05034       0.01796       0.01679
    10  C(13)             -0.00198      -2.22507      -0.79396      -0.74220
    11  H(1)              -0.00003      -0.12319      -0.04396      -0.04109
    12  H(1)               0.00088       3.91423       1.39669       1.30565
    13  C(13)              0.00002       0.02042       0.00729       0.00681
    14  C(13)             -0.00001      -0.01232      -0.00440      -0.00411
    15  C(13)              0.00000      -0.00063      -0.00023      -0.00021
    16  H(1)               0.00000      -0.00003      -0.00001      -0.00001
    17  H(1)               0.00000      -0.00054      -0.00019      -0.00018
    18  H(1)               0.00000      -0.00026      -0.00009      -0.00009
    19  C(13)              0.00000      -0.00134      -0.00048      -0.00045
    20  H(1)               0.00000      -0.00298      -0.00107      -0.00100
    21  H(1)               0.00000       0.00033       0.00012       0.00011
    22  H(1)               0.00000       0.00021       0.00008       0.00007
    23  H(1)               0.00000       0.00013       0.00005       0.00004
    24  H(1)              -0.00001      -0.03204      -0.01143      -0.01069
    25  Cu(63)            -0.23016    -272.98989     -97.40958     -91.05963
    26  Cl(35)             0.03973      17.41882       6.21547       5.81029
    27  O(17)              0.07984     -48.39618     -17.26896     -16.14323
    28  O(17)              0.07431     -45.04359     -16.07267     -15.02492
    29  H(1)              -0.00034      -1.52738      -0.54501      -0.50948
    30  H(1)              -0.00028      -1.24221      -0.44325      -0.41436
    31  H(1)              -0.00037      -1.67493      -0.59766      -0.55870
    32  H(1)               0.00031       1.37119       0.48927       0.45738
    33  N(14)             -0.00030      -0.09551      -0.03408      -0.03186
    34  C(13)             -0.00013      -0.14678      -0.05237      -0.04896
    35  O(17)             -0.00004       0.02253       0.00804       0.00752
    36  O(17)             -0.00094       0.56933       0.20315       0.18991
    37  H(1)               0.00000       0.01429       0.00510       0.00477
    38  H(1)               0.00001       0.02695       0.00962       0.00899
    39  H(1)               0.00002       0.06807       0.02429       0.02271
    40  H(1)               0.00000       0.00031       0.00011       0.00010
    41  C(13)              0.00103       1.15502       0.41214       0.38527
    42  N(14)              0.06531      21.10068       7.52925       7.03843
    43  O(17)             -0.00059       0.35533       0.12679       0.11853
    44  O(17)             -0.00026       0.15866       0.05661       0.05292
    45  H(1)              -0.00123      -5.50806      -1.96541      -1.83729
    46  H(1)              -0.00130      -5.81065      -2.07338      -1.93822
    47  H(1)               0.00001       0.05073       0.01810       0.01692
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000052      0.001513     -0.001461
     2   Atom        0.001465      0.000356     -0.001822
     3   Atom       -0.001311      0.003029     -0.001717
     4   Atom        0.000071      0.000885     -0.000956
     5   Atom       -0.000274      0.001060     -0.000786
     6   Atom        0.001300     -0.000443     -0.000858
     7   Atom        0.001202     -0.000380     -0.000822
     8   Atom        0.001762     -0.000944     -0.000818
     9   Atom        0.000614     -0.000099     -0.000515
    10   Atom        0.007863     -0.002300     -0.005563
    11   Atom        0.000581      0.000866     -0.001446
    12   Atom        0.002813     -0.001299     -0.001514
    13   Atom        0.002991     -0.001395     -0.001596
    14   Atom        0.001223     -0.000493     -0.000730
    15   Atom        0.000847     -0.000397     -0.000449
    16   Atom        0.000831     -0.000412     -0.000419
    17   Atom        0.000552     -0.000246     -0.000307
    18   Atom        0.000822     -0.000417     -0.000405
    19   Atom        0.000789     -0.000138     -0.000651
    20   Atom        0.000899     -0.000360     -0.000540
    21   Atom        0.000460     -0.000053     -0.000407
    22   Atom        0.000644      0.000202     -0.000847
    23   Atom        0.000757     -0.000222     -0.000535
    24   Atom        0.002448     -0.001303     -0.001146
    25   Atom       -2.222708      0.900195      1.322513
    26   Atom        0.002101      0.115404     -0.117504
    27   Atom       -0.059985     -0.052025      0.112010
    28   Atom       -0.082504     -0.016133      0.098636
    29   Atom       -0.011985     -0.005930      0.017916
    30   Atom       -0.003923      0.001112      0.002810
    31   Atom       -0.006174      0.004400      0.001774
    32   Atom       -0.004122     -0.007348      0.011470
    33   Atom        0.003531     -0.001907     -0.001624
    34   Atom        0.004331     -0.001789     -0.002542
    35   Atom        0.001403     -0.000936     -0.000467
    36   Atom        0.007977      0.000695     -0.008673
    37   Atom        0.002658     -0.001548     -0.001110
    38   Atom        0.002130     -0.001142     -0.000988
    39   Atom        0.006592     -0.003297     -0.003295
    40   Atom        0.000965     -0.000662     -0.000303
    41   Atom        0.009266     -0.002831     -0.006435
    42   Atom       -0.037605      0.069900     -0.032295
    43   Atom        0.019146     -0.008130     -0.011016
    44   Atom        0.003569     -0.001423     -0.002146
    45   Atom       -0.010321     -0.001995      0.012316
    46   Atom       -0.009399      0.019178     -0.009778
    47   Atom        0.002728     -0.001250     -0.001478
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002071      0.000184     -0.000258
     2   Atom       -0.003787      0.001134     -0.000972
     3   Atom       -0.001603     -0.000045      0.000025
     4   Atom       -0.001457     -0.000204      0.000243
     5   Atom       -0.001159      0.000234     -0.000449
     6   Atom       -0.001397      0.000678     -0.000350
     7   Atom       -0.001006      0.000158     -0.000068
     8   Atom       -0.000915      0.001036     -0.000299
     9   Atom       -0.000988      0.000585     -0.000404
    10   Atom       -0.006595     -0.002456      0.001299
    11   Atom       -0.004540      0.002559     -0.002733
    12   Atom       -0.002825     -0.002362      0.001373
    13   Atom        0.000957      0.000369      0.000077
    14   Atom        0.000671      0.000065      0.000027
    15   Atom        0.000246     -0.000057     -0.000007
    16   Atom        0.000080      0.000058      0.000008
    17   Atom        0.000224     -0.000028     -0.000006
    18   Atom        0.000188     -0.000251     -0.000035
    19   Atom        0.000878     -0.000190     -0.000112
    20   Atom        0.000594      0.000310      0.000127
    21   Atom        0.000562     -0.000099     -0.000061
    22   Atom        0.001251     -0.000109     -0.000085
    23   Atom        0.000824     -0.000497     -0.000280
    24   Atom        0.000100      0.000800      0.000051
    25   Atom       -2.865423     -1.187264      0.058711
    26   Atom       -0.245138     -0.122691      0.155215
    27   Atom       -0.023409      0.065204     -0.073594
    28   Atom       -0.018118      0.025881     -0.115072
    29   Atom       -0.000028      0.002364      0.000612
    30   Atom        0.008346     -0.004961     -0.011913
    31   Atom       -0.010283      0.005115     -0.009969
    32   Atom        0.001184     -0.006219     -0.008460
    33   Atom        0.000206     -0.001309     -0.000034
    34   Atom        0.003395      0.002047      0.001244
    35   Atom        0.001760      0.002075      0.001388
    36   Atom        0.012566      0.002024      0.001085
    37   Atom        0.001168     -0.002003     -0.000502
    38   Atom       -0.000074     -0.000890      0.000041
    39   Atom       -0.000815     -0.002747      0.000429
    40   Atom        0.000945      0.001285      0.000598
    41   Atom        0.000658     -0.001020      0.001144
    42   Atom       -0.085082     -0.049003      0.088043
    43   Atom        0.005958      0.002638      0.000871
    44   Atom        0.000305     -0.000414      0.000125
    45   Atom       -0.006625     -0.003427      0.010571
    46   Atom       -0.001308     -0.004403      0.002711
    47   Atom        0.001003     -0.000268     -0.000053
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0015    -0.200    -0.071    -0.067 -0.5967 -0.3496  0.7223
     1 C(13)  Bbb    -0.0015    -0.199    -0.071    -0.066  0.5677  0.4523  0.6879
              Bcc     0.0030     0.398     0.142     0.133 -0.5671  0.8205 -0.0714
 
              Baa    -0.0029    -0.391    -0.140    -0.131  0.6549  0.7557 -0.0073
     2 C(13)  Bbb    -0.0021    -0.288    -0.103    -0.096 -0.1556  0.1443  0.9772
              Bcc     0.0051     0.679     0.242     0.227  0.7395 -0.6389  0.2121
 
              Baa    -0.0018    -0.986    -0.352    -0.329  0.9175  0.3002  0.2607
     3 H(1)   Bbb    -0.0017    -0.911    -0.325    -0.304 -0.2455 -0.0881  0.9654
              Bcc     0.0036     1.898     0.677     0.633 -0.3128  0.9498  0.0071
 
              Baa    -0.0010    -0.555    -0.198    -0.185  0.7792  0.5524  0.2960
     4 H(1)   Bbb    -0.0010    -0.526    -0.188    -0.175 -0.1760 -0.2605  0.9493
              Bcc     0.0020     1.080     0.385     0.360 -0.6016  0.7918  0.1058
 
              Baa    -0.0010    -0.508    -0.181    -0.169  0.7964  0.5256  0.2991
     5 H(1)   Bbb    -0.0009    -0.468    -0.167    -0.156 -0.3543  0.0047  0.9351
              Bcc     0.0018     0.975     0.348     0.325 -0.4901  0.8507 -0.1900
 
              Baa    -0.0012    -0.164    -0.058    -0.055  0.5058  0.8541 -0.1210
     6 C(13)  Bbb    -0.0010    -0.140    -0.050    -0.047 -0.1460  0.2230  0.9638
              Bcc     0.0023     0.303     0.108     0.101  0.8502 -0.4698  0.2375
 
              Baa    -0.0009    -0.465    -0.166    -0.155  0.4401  0.8737 -0.2071
     7 H(1)   Bbb    -0.0008    -0.444    -0.158    -0.148  0.0308  0.2158  0.9760
              Bcc     0.0017     0.908     0.324     0.303  0.8974 -0.4359  0.0680
 
              Baa    -0.0012    -0.656    -0.234    -0.219  0.3705  0.8820 -0.2912
     8 H(1)   Bbb    -0.0012    -0.626    -0.223    -0.209 -0.1996  0.3818  0.9024
              Bcc     0.0024     1.282     0.458     0.428  0.9071 -0.2762  0.3175
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.6065  0.7831 -0.1376
     9 H(1)   Bbb    -0.0008    -0.405    -0.144    -0.135 -0.1799  0.3038  0.9356
              Bcc     0.0016     0.828     0.295     0.276  0.7744 -0.5427  0.3251
 
              Baa    -0.0060    -0.809    -0.289    -0.270  0.0690 -0.2173  0.9737
    10 C(13)  Bbb    -0.0055    -0.742    -0.265    -0.248  0.4597  0.8731  0.1622
              Bcc     0.0116     1.551     0.553     0.517  0.8854 -0.4364 -0.1601
 
              Baa    -0.0038    -2.040    -0.728    -0.681  0.6939  0.7160  0.0759
    11 H(1)   Bbb    -0.0031    -1.661    -0.593    -0.554 -0.3419  0.2348  0.9099
              Bcc     0.0069     3.701     1.321     1.235 -0.6337  0.6574 -0.4077
 
              Baa    -0.0028    -1.508    -0.538    -0.503  0.2142  0.8418 -0.4955
    12 H(1)   Bbb    -0.0025    -1.340    -0.478    -0.447  0.5234  0.3294  0.7858
              Bcc     0.0053     2.848     1.016     0.950  0.8247 -0.4277 -0.3700
 
              Baa    -0.0016    -0.218    -0.078    -0.073 -0.0769 -0.0136  0.9969
    13 C(13)  Bbb    -0.0016    -0.214    -0.076    -0.071 -0.2042  0.9789 -0.0023
              Bcc     0.0032     0.432     0.154     0.144  0.9759  0.2037  0.0780
 
              Baa    -0.0007    -0.098    -0.035    -0.033  0.0946 -0.3657  0.9259
    14 C(13)  Bbb    -0.0007    -0.097    -0.035    -0.032 -0.3134  0.8719  0.3763
              Bcc     0.0015     0.195     0.070     0.065  0.9449  0.3258  0.0321
 
              Baa    -0.0005    -0.061    -0.022    -0.020  0.1036 -0.3308  0.9380
    15 C(13)  Bbb    -0.0004    -0.059    -0.021    -0.020 -0.1613  0.9250  0.3440
              Bcc     0.0009     0.120     0.043     0.040  0.9815  0.1869 -0.0424
 
              Baa    -0.0004    -0.226    -0.081    -0.075 -0.0061 -0.5205  0.8538
    16 H(1)   Bbb    -0.0004    -0.221    -0.079    -0.074 -0.0785  0.8515  0.5185
              Bcc     0.0008     0.447     0.160     0.149  0.9969  0.0638  0.0461
 
              Baa    -0.0003    -0.164    -0.059    -0.055  0.1153 -0.3240  0.9390
    17 H(1)   Bbb    -0.0003    -0.162    -0.058    -0.054 -0.2275  0.9116  0.3424
              Bcc     0.0006     0.327     0.117     0.109  0.9669  0.2531 -0.0314
 
              Baa    -0.0005    -0.243    -0.087    -0.081  0.2139 -0.1686  0.9622
    18 H(1)   Bbb    -0.0004    -0.237    -0.085    -0.079 -0.1058  0.9752  0.1944
              Bcc     0.0009     0.480     0.171     0.160  0.9711  0.1434 -0.1908
 
              Baa    -0.0007    -0.091    -0.032    -0.030  0.2074 -0.1368  0.9686
    19 C(13)  Bbb    -0.0007    -0.089    -0.032    -0.030 -0.4819  0.8474  0.2229
              Bcc     0.0013     0.180     0.064     0.060  0.8513  0.5130 -0.1098
 
              Baa    -0.0006    -0.323    -0.115    -0.108 -0.0421 -0.3764  0.9255
    20 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106 -0.4071  0.8524  0.3281
              Bcc     0.0012     0.640     0.228     0.214  0.9124  0.3630  0.1891
 
              Baa    -0.0004    -0.223    -0.080    -0.075  0.2596 -0.2417  0.9350
    21 H(1)   Bbb    -0.0004    -0.220    -0.079    -0.074 -0.4805  0.8075  0.3422
              Bcc     0.0008     0.444     0.158     0.148  0.8377  0.5381 -0.0935
 
              Baa    -0.0009    -0.457    -0.163    -0.152  0.3339 -0.3237  0.8853
    22 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150 -0.5506  0.6954  0.4619
              Bcc     0.0017     0.908     0.324     0.303  0.7651  0.6416 -0.0540
 
              Baa    -0.0007    -0.376    -0.134    -0.125  0.3214  0.0016  0.9469
    23 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.4493  0.8805  0.1510
              Bcc     0.0014     0.744     0.265     0.248  0.8335  0.4740 -0.2837
 
              Baa    -0.0013    -0.715    -0.255    -0.238 -0.1417 -0.6440  0.7518
    24 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228 -0.1548  0.7645  0.6257
              Bcc     0.0026     1.399     0.499     0.467  0.9777  0.0277  0.2081
 
              Baa    -4.1075  -581.542  -207.509  -193.982  0.8544  0.4868  0.1816
    25 Cu(63) Bbb     1.2051   170.624    60.883    56.914  0.0660 -0.4483  0.8915
              Bcc     2.9023   410.918   146.626   137.068 -0.5153  0.7497  0.4151
 
              Baa    -0.1951   -10.211    -3.644    -3.406  0.0373 -0.4231  0.9053
    26 Cl(35) Bbb    -0.1927   -10.086    -3.599    -3.364  0.8143  0.5380  0.2179
              Bcc     0.3878    20.297     7.243     6.770 -0.5793  0.7290  0.3646
 
              Baa    -0.0825     5.967     2.129     1.990  0.8140 -0.3977 -0.4234
    27 O(17)  Bbb    -0.0794     5.742     2.049     1.915  0.4985  0.8524  0.1579
              Bcc     0.1618   -11.709    -4.178    -3.906  0.2981 -0.3396  0.8921
 
              Baa    -0.0887     6.418     2.290     2.141  0.6046  0.7133  0.3546
    28 O(17)  Bbb    -0.0850     6.152     2.195     2.052  0.7871 -0.4667 -0.4033
              Bcc     0.1737   -12.570    -4.485    -4.193  0.1222 -0.5229  0.8436
 
              Baa    -0.0122    -6.494    -2.317    -2.166  0.9968  0.0121 -0.0786
    29 H(1)   Bbb    -0.0059    -3.172    -1.132    -1.058 -0.0140  0.9996 -0.0243
              Bcc     0.0181     9.666     3.449     3.224  0.0782  0.0253  0.9966
 
              Baa    -0.0117    -6.234    -2.225    -2.079 -0.5199  0.7386  0.4291
    30 H(1)   Bbb    -0.0062    -3.331    -1.189    -1.111  0.7569  0.1654  0.6323
              Bcc     0.0179     9.565     3.413     3.191  0.3961  0.6535 -0.6450
 
              Baa    -0.0125    -6.683    -2.385    -2.229  0.8260  0.5561  0.0922
    31 H(1)   Bbb    -0.0057    -3.059    -1.091    -1.020 -0.3781  0.4252  0.8223
              Bcc     0.0183     9.742     3.476     3.250 -0.4181  0.7141 -0.5615
 
              Baa    -0.0108    -5.780    -2.063    -1.928  0.2107  0.8931  0.3975
    32 H(1)   Bbb    -0.0058    -3.072    -1.096    -1.025  0.9340 -0.3040  0.1879
              Bcc     0.0166     8.853     3.159     2.953 -0.2886 -0.3317  0.8982
 
              Baa    -0.0019    -0.075    -0.027    -0.025  0.2243 -0.4417  0.8687
    33 N(14)  Bbb    -0.0019    -0.074    -0.026    -0.025  0.0712  0.8965  0.4374
              Bcc     0.0039     0.149     0.053     0.050  0.9719  0.0362 -0.2326
 
              Baa    -0.0035    -0.474    -0.169    -0.158 -0.1773  0.7758 -0.6055
    34 C(13)  Bbb    -0.0029    -0.394    -0.140    -0.131 -0.4404  0.4877  0.7538
              Bcc     0.0065     0.868     0.310     0.290  0.8801  0.4003  0.2552
 
              Baa    -0.0021     0.153     0.054     0.051 -0.0050  0.7668 -0.6419
    35 O(17)  Bbb    -0.0017     0.122     0.044     0.041  0.6607 -0.4793 -0.5778
              Bcc     0.0038    -0.275    -0.098    -0.092  0.7507  0.4270  0.5042
 
              Baa    -0.0092     0.663     0.236     0.221 -0.4384  0.4750  0.7630
    36 O(17)  Bbb    -0.0085     0.612     0.218     0.204 -0.4151  0.6460 -0.6406
              Bcc     0.0176    -1.275    -0.455    -0.425  0.7972  0.5976  0.0860
 
              Baa    -0.0020    -1.054    -0.376    -0.352  0.3999 -0.0154  0.9164
    37 H(1)   Bbb    -0.0018    -0.986    -0.352    -0.329 -0.2051  0.9730  0.1058
              Bcc     0.0038     2.040     0.728     0.681  0.8933  0.2303 -0.3860
 
              Baa    -0.0012    -0.656    -0.234    -0.219  0.2447 -0.2280  0.9424
    38 H(1)   Bbb    -0.0011    -0.608    -0.217    -0.203  0.0805  0.9734  0.2145
              Bcc     0.0024     1.264     0.451     0.421  0.9662 -0.0234 -0.2566
 
              Baa    -0.0041    -2.172    -0.775    -0.724  0.2184 -0.2870  0.9327
    39 H(1)   Bbb    -0.0033    -1.766    -0.630    -0.589  0.1503  0.9543  0.2585
              Bcc     0.0074     3.937     1.405     1.313  0.9642 -0.0837 -0.2515
 
              Baa    -0.0011    -0.592    -0.211    -0.197 -0.2161 -0.5869  0.7803
    40 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194 -0.5731  0.7233  0.3853
              Bcc     0.0022     1.174     0.419     0.392  0.7905  0.3639  0.4927
 
              Baa    -0.0069    -0.919    -0.328    -0.307  0.0721 -0.2840  0.9561
    41 C(13)  Bbb    -0.0025    -0.337    -0.120    -0.112 -0.0287  0.9576  0.2866
              Bcc     0.0094     1.256     0.448     0.419  0.9970  0.0481 -0.0609
 
              Baa    -0.0846    -3.262    -1.164    -1.088  0.9020  0.3720  0.2189
    42 N(14)  Bbb    -0.0830    -3.201    -1.142    -1.068 -0.0037 -0.5006  0.8657
              Bcc     0.1676     6.463     2.306     2.156 -0.4316  0.7817  0.4502
 
              Baa    -0.0113     0.818     0.292     0.273 -0.0513 -0.1734  0.9835
    43 O(17)  Bbb    -0.0093     0.675     0.241     0.225 -0.2163  0.9634  0.1586
              Bcc     0.0206    -1.493    -0.533    -0.498  0.9750  0.2046  0.0869
 
              Baa    -0.0022     0.159     0.057     0.053  0.0801 -0.1884  0.9788
    44 O(17)  Bbb    -0.0014     0.102     0.036     0.034 -0.0441  0.9803  0.1923
              Bcc     0.0036    -0.262    -0.093    -0.087  0.9958  0.0585 -0.0702
 
              Baa    -0.0142    -7.585    -2.707    -2.530  0.8308  0.5455 -0.1101
    45 H(1)   Bbb    -0.0050    -2.674    -0.954    -0.892 -0.5164  0.6819 -0.5181
              Bcc     0.0192    10.259     3.661     3.422 -0.2076  0.4873  0.8482
 
              Baa    -0.0140    -7.486    -2.671    -2.497  0.6838 -0.0326  0.7289
    46 H(1)   Bbb    -0.0055    -2.936    -1.047    -0.979  0.7272  0.1129 -0.6771
              Bcc     0.0195    10.422     3.719     3.476 -0.0603  0.9931  0.1009
 
              Baa    -0.0015    -0.802    -0.286    -0.267  0.1866 -0.5742  0.7972
    47 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264 -0.1490  0.7855  0.6006
              Bcc     0.0030     1.592     0.568     0.531  0.9711  0.2309 -0.0610
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Mar 24 21:40:33 2021, MaxMem=  4294967296 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     234
 Leave Link  701 at Wed Mar 24 21:41:17 2021, MaxMem=  4294967296 cpu:       652.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 24 21:41:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 24 21:54:31 2021, MaxMem=  4294967296 cpu:     12596.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.26130630D+00 7.25442287D-01 8.93217248D-01
 Polarizability= 2.49210384D+02-6.88991096D+00 2.28331618D+02
                -1.02930654D+00 7.49768414D+00 2.11548164D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004404   -0.000007364    0.000012004
      2        6          -0.000012167    0.000001424   -0.000019532
      3        1          -0.000003471   -0.000007740    0.000005572
      4        1          -0.000007269   -0.000009908    0.000006080
      5        1          -0.000007268   -0.000009495    0.000006589
      6        6          -0.000003213   -0.000011241    0.000005508
      7        1          -0.000002738   -0.000011706    0.000003216
      8        1          -0.000001449   -0.000007743   -0.000000431
      9        1          -0.000003056   -0.000008403    0.000005438
     10        6           0.000010456   -0.000033312    0.000016021
     11        1          -0.000003120   -0.000004044    0.000007752
     12        1          -0.000001418   -0.000008706   -0.000001555
     13        6           0.000020498    0.000011111   -0.000010510
     14        6          -0.000009560   -0.000002564   -0.000006087
     15        6           0.000004059    0.000011505    0.000000100
     16        1           0.000001963    0.000012609   -0.000002126
     17        1           0.000001625    0.000012995   -0.000001718
     18        1          -0.000001019    0.000014364   -0.000000681
     19        6           0.000010586    0.000014638   -0.000002493
     20        1           0.000002993    0.000007793    0.000004831
     21        1          -0.000008322    0.000012900    0.000003781
     22        1          -0.000006156    0.000009573    0.000002426
     23        1          -0.000006412    0.000006177    0.000002037
     24        1           0.000003637    0.000002335   -0.000001022
     25       29          -0.000005105    0.000002367   -0.000009287
     26       17           0.000011096   -0.000003887    0.000003102
     27        8           0.000011963   -0.000022559    0.000008264
     28        8           0.000009623    0.000004922    0.000000483
     29        1          -0.000003898    0.000007569   -0.000003431
     30        1          -0.000000140    0.000000582   -0.000007856
     31        1           0.000008755    0.000005465   -0.000008926
     32        1           0.000001463   -0.000004033   -0.000006890
     33        7          -0.000009339    0.000009965    0.000004685
     34        6          -0.000014697   -0.000036085    0.000040747
     35        8           0.000009388    0.000001854   -0.000020125
     36        8          -0.000012883    0.000022850   -0.000024033
     37        1          -0.000005848    0.000010510   -0.000005074
     38        1           0.000000406    0.000015131    0.000005537
     39        1           0.000008560    0.000002264   -0.000009234
     40        1           0.000003420    0.000006781    0.000002840
     41        6          -0.000036179    0.000027761   -0.000042336
     42        7           0.000018450    0.000012881    0.000011979
     43        8           0.000016593   -0.000021920    0.000013301
     44        8           0.000011474   -0.000015833    0.000015027
     45        1          -0.000011383   -0.000002648    0.000001920
     46        1           0.000005843   -0.000004019   -0.000001015
     47        1          -0.000001146   -0.000015114   -0.000004876
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042336 RMS     0.000011785
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 24 21:54:32 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000024037 RMS     0.000005744
 Search for a local minimum.
 Step number   1 out of a maximum of  255
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57436D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00047   0.00064   0.00111   0.00214   0.00230
     Eigenvalues ---    0.00306   0.00337   0.00384   0.00444   0.00454
     Eigenvalues ---    0.00475   0.00518   0.00547   0.00715   0.00829
     Eigenvalues ---    0.01064   0.01184   0.01308   0.01510   0.01633
     Eigenvalues ---    0.01983   0.02648   0.03005   0.03309   0.03691
     Eigenvalues ---    0.03748   0.03797   0.03931   0.04046   0.04255
     Eigenvalues ---    0.04375   0.04456   0.04500   0.04592   0.04609
     Eigenvalues ---    0.04719   0.04737   0.04762   0.04806   0.04875
     Eigenvalues ---    0.04919   0.04934   0.04959   0.04987   0.05058
     Eigenvalues ---    0.05134   0.05271   0.05358   0.05476   0.05665
     Eigenvalues ---    0.05902   0.05978   0.06106   0.06376   0.06740
     Eigenvalues ---    0.06938   0.08701   0.09197   0.09691   0.10112
     Eigenvalues ---    0.10381   0.10716   0.11027   0.12671   0.12726
     Eigenvalues ---    0.12940   0.13133   0.13475   0.13908   0.14080
     Eigenvalues ---    0.14588   0.14607   0.15137   0.15514   0.15697
     Eigenvalues ---    0.15832   0.15985   0.16108   0.17354   0.17997
     Eigenvalues ---    0.18268   0.19501   0.19705   0.19860   0.20764
     Eigenvalues ---    0.20999   0.21792   0.23918   0.24503   0.25417
     Eigenvalues ---    0.25874   0.27158   0.28538   0.29235   0.30973
     Eigenvalues ---    0.31109   0.31838   0.32140   0.33358   0.34387
     Eigenvalues ---    0.34990   0.35032   0.35114   0.35241   0.35354
     Eigenvalues ---    0.35365   0.35452   0.35470   0.35594   0.35639
     Eigenvalues ---    0.35934   0.36047   0.36185   0.36295   0.36386
     Eigenvalues ---    0.36424   0.37156   0.37793   0.40502   0.46045
     Eigenvalues ---    0.46639   0.47053   0.47755   0.48961   0.50917
     Eigenvalues ---    0.55094   0.55898   0.56104   0.56454   0.56539
     Eigenvalues ---    0.56610   0.76027   0.88735   0.90251   0.99849
 RFO step:  Lambda=-1.34460495D-07 EMin= 4.69733244D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00050178 RMS(Int)=  0.00000042
 Iteration  2 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 4.57D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88616   0.00000   0.00000  -0.00001  -0.00001   2.88615
    R2        2.05168   0.00000   0.00000   0.00000   0.00000   2.05167
    R3        2.05365   0.00000   0.00000   0.00001   0.00001   2.05366
    R4        2.04973   0.00000   0.00000  -0.00001  -0.00001   2.04972
    R5        2.88127   0.00000   0.00000  -0.00001  -0.00001   2.88126
    R6        2.92432   0.00000   0.00000   0.00004   0.00004   2.92436
    R7        2.05294   0.00000   0.00000  -0.00001  -0.00001   2.05293
    R8        2.05272   0.00000   0.00000   0.00000   0.00000   2.05272
    R9        2.04814   0.00000   0.00000   0.00000   0.00000   2.04815
   R10        2.04986   0.00000   0.00000   0.00000   0.00000   2.04986
   R11        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R12        2.85875   0.00000   0.00000  -0.00002  -0.00002   2.85873
   R13        2.79356   0.00002   0.00000   0.00003   0.00003   2.79359
   R14        2.91028   0.00000   0.00000   0.00001   0.00001   2.91029
   R15        2.04909   0.00000   0.00000   0.00001   0.00001   2.04910
   R16        2.81178  -0.00001   0.00000  -0.00003  -0.00003   2.81175
   R17        2.86627   0.00001   0.00000   0.00004   0.00004   2.86631
   R18        2.88202   0.00000   0.00000   0.00001   0.00001   2.88203
   R19        2.88269   0.00001   0.00000   0.00002   0.00002   2.88271
   R20        2.05337   0.00001   0.00000   0.00001   0.00001   2.05339
   R21        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R22        2.04836   0.00000   0.00000   0.00000   0.00000   2.04837
   R23        2.05400   0.00000   0.00000   0.00000   0.00000   2.05399
   R24        2.04825   0.00000   0.00000  -0.00001  -0.00001   2.04825
   R25        2.05142   0.00000   0.00000   0.00001   0.00001   2.05143
   R26        2.05429   0.00000   0.00000   0.00000   0.00000   2.05429
   R27        4.32868   0.00000   0.00000   0.00002   0.00002   4.32870
   R28        3.89837   0.00001   0.00000   0.00033   0.00033   3.89871
   R29        3.90040   0.00001   0.00000   0.00021   0.00021   3.90061
   R30        3.86845   0.00000   0.00000  -0.00005  -0.00005   3.86840
   R31        4.21001   0.00000   0.00000  -0.00042  -0.00042   4.20958
   R32        1.80780  -0.00001   0.00000  -0.00001  -0.00001   1.80779
   R33        1.80624   0.00000   0.00000   0.00000   0.00000   1.80624
   R34        1.80714   0.00000   0.00000  -0.00002  -0.00002   1.80712
   R35        1.80742   0.00000   0.00000  -0.00002  -0.00002   1.80740
   R36        1.91650   0.00001   0.00000   0.00000   0.00000   1.91650
   R37        1.91565  -0.00001   0.00000  -0.00002  -0.00002   1.91563
   R38        1.94620  -0.00001   0.00000   0.00000   0.00000   1.94621
   R39        2.47228  -0.00001   0.00000  -0.00004  -0.00004   2.47224
   R40        2.26772   0.00002   0.00000   0.00003   0.00003   2.26775
   R41        1.80913   0.00000   0.00000   0.00001   0.00001   1.80913
   R42        2.28197   0.00001   0.00000   0.00003   0.00003   2.28200
   R43        2.46952   0.00000   0.00000  -0.00001  -0.00001   2.46951
   R44        1.90666   0.00000   0.00000  -0.00001  -0.00001   1.90665
   R45        1.90480   0.00000   0.00000   0.00000   0.00000   1.90480
   R46        1.81501   0.00001   0.00000   0.00001   0.00001   1.81502
    A1        1.98204   0.00000   0.00000  -0.00003  -0.00003   1.98201
    A2        1.93100   0.00000   0.00000  -0.00003  -0.00003   1.93098
    A3        1.91177   0.00000   0.00000   0.00000   0.00000   1.91177
    A4        1.88257   0.00000   0.00000   0.00001   0.00001   1.88258
    A5        1.86734   0.00000   0.00000   0.00004   0.00004   1.86739
    A6        1.88574   0.00000   0.00000   0.00000   0.00000   1.88574
    A7        1.91524   0.00001   0.00000   0.00006   0.00006   1.91530
    A8        1.91689  -0.00001   0.00000  -0.00011  -0.00011   1.91678
    A9        1.90143   0.00000   0.00000   0.00001   0.00001   1.90144
   A10        1.97778   0.00000   0.00000   0.00001   0.00001   1.97779
   A11        1.88966   0.00000   0.00000   0.00004   0.00004   1.88971
   A12        1.86067   0.00000   0.00000  -0.00001  -0.00001   1.86065
   A13        1.94548   0.00000   0.00000   0.00001   0.00001   1.94549
   A14        1.96518   0.00000   0.00000   0.00000   0.00000   1.96518
   A15        1.90097   0.00000   0.00000  -0.00001  -0.00001   1.90097
   A16        1.88828   0.00000   0.00000   0.00000   0.00000   1.88828
   A17        1.88355   0.00000   0.00000   0.00000   0.00000   1.88355
   A18        1.87750   0.00000   0.00000  -0.00001  -0.00001   1.87750
   A19        1.89717   0.00000   0.00000  -0.00008  -0.00008   1.89709
   A20        1.96460  -0.00001   0.00000   0.00005   0.00005   1.96465
   A21        1.93427  -0.00001   0.00000   0.00003   0.00003   1.93430
   A22        1.87318  -0.00001   0.00000  -0.00008  -0.00008   1.87309
   A23        1.92117   0.00000   0.00000  -0.00003  -0.00003   1.92114
   A24        1.87243   0.00002   0.00000   0.00012   0.00012   1.87255
   A25        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   A26        1.95616   0.00000   0.00000  -0.00001  -0.00001   1.95615
   A27        1.97512   0.00000   0.00000  -0.00001  -0.00001   1.97510
   A28        1.85555   0.00000   0.00000   0.00001   0.00001   1.85557
   A29        1.88958   0.00000   0.00000   0.00004   0.00004   1.88962
   A30        1.87030  -0.00001   0.00000  -0.00003  -0.00003   1.87028
   A31        1.94063   0.00000   0.00000   0.00000   0.00000   1.94064
   A32        1.97135   0.00000   0.00000   0.00002   0.00002   1.97137
   A33        1.83631   0.00000   0.00000   0.00002   0.00002   1.83633
   A34        1.95473   0.00000   0.00000  -0.00003  -0.00003   1.95470
   A35        1.86857   0.00000   0.00000  -0.00003  -0.00003   1.86854
   A36        1.88439   0.00000   0.00000   0.00002   0.00002   1.88440
   A37        1.94887   0.00000   0.00000   0.00000   0.00000   1.94886
   A38        1.90733   0.00000   0.00000   0.00001   0.00001   1.90734
   A39        1.95898   0.00000   0.00000  -0.00002  -0.00002   1.95896
   A40        1.88463   0.00000   0.00000   0.00000   0.00000   1.88463
   A41        1.89625   0.00000   0.00000   0.00001   0.00001   1.89627
   A42        1.86447   0.00000   0.00000  -0.00001  -0.00001   1.86447
   A43        1.90562   0.00001   0.00000   0.00004   0.00004   1.90565
   A44        1.96274   0.00000   0.00000   0.00001   0.00001   1.96275
   A45        1.96014  -0.00001   0.00000  -0.00004  -0.00004   1.96010
   A46        1.87691   0.00000   0.00000  -0.00002  -0.00002   1.87689
   A47        1.86385   0.00000   0.00000   0.00004   0.00004   1.86389
   A48        1.89020   0.00000   0.00000  -0.00002  -0.00002   1.89018
   A49        1.53003  -0.00001   0.00000  -0.00012  -0.00012   1.52990
   A50        1.60046   0.00001   0.00000   0.00034   0.00034   1.60080
   A51        1.58550   0.00001   0.00000   0.00000   0.00000   1.58550
   A52        1.55798   0.00000   0.00000  -0.00023  -0.00023   1.55775
   A53        1.63741  -0.00002   0.00000   0.00014   0.00014   1.63755
   A54        1.93528   0.00000   0.00000  -0.00020  -0.00020   1.93508
   A55        2.18039   0.00000   0.00000  -0.00035  -0.00035   2.18004
   A56        1.86678   0.00001   0.00000   0.00003   0.00003   1.86681
   A57        1.99633   0.00001   0.00000   0.00064   0.00064   1.99697
   A58        2.00420   0.00001   0.00000   0.00045   0.00045   2.00465
   A59        1.85771  -0.00001   0.00000   0.00005   0.00005   1.85777
   A60        1.94900   0.00000   0.00000   0.00002   0.00002   1.94902
   A61        1.93299  -0.00001   0.00000  -0.00008  -0.00008   1.93291
   A62        1.96033   0.00001   0.00000   0.00007   0.00007   1.96040
   A63        1.87956   0.00000   0.00000   0.00001   0.00001   1.87957
   A64        1.85985   0.00000   0.00000  -0.00001  -0.00001   1.85984
   A65        1.87799   0.00000   0.00000  -0.00001  -0.00001   1.87797
   A66        2.05101  -0.00001   0.00000  -0.00002  -0.00002   2.05098
   A67        2.12599   0.00000   0.00000   0.00000   0.00000   2.12599
   A68        2.10619   0.00001   0.00000   0.00003   0.00003   2.10621
   A69        1.99218   0.00001   0.00000   0.00004   0.00004   1.99222
   A70        2.14990   0.00000   0.00000   0.00000   0.00000   2.14989
   A71        1.98493   0.00000   0.00000   0.00002   0.00002   1.98495
   A72        2.14831   0.00000   0.00000  -0.00002  -0.00002   2.14829
   A73        2.01722   0.00000   0.00000  -0.00005  -0.00005   2.01717
   A74        1.91913  -0.00001   0.00000  -0.00004  -0.00004   1.91909
   A75        1.91986   0.00001   0.00000   0.00008   0.00008   1.91994
   A76        1.88957   0.00001   0.00000   0.00021   0.00021   1.88978
   A77        1.87537  -0.00001   0.00000  -0.00028  -0.00028   1.87509
   A78        1.83323   0.00000   0.00000   0.00009   0.00009   1.83332
   A79        1.92292   0.00001   0.00000   0.00004   0.00004   1.92296
   A80        3.15844   0.00000   0.00000   0.00011   0.00011   3.15855
   A81        3.14348   0.00001   0.00000  -0.00023  -0.00023   3.14325
   A82        3.05117  -0.00001   0.00000  -0.00033  -0.00033   3.05083
   A83        3.20853   0.00000   0.00000   0.00014   0.00014   3.20867
   A84        3.00071   0.00000   0.00000   0.00007   0.00007   3.00078
   A85        3.23263   0.00000   0.00000  -0.00010  -0.00010   3.23253
    D1       -3.10841   0.00000   0.00000  -0.00024  -0.00024  -3.10865
    D2        0.98964   0.00000   0.00000  -0.00022  -0.00022   0.98942
    D3       -1.04235   0.00000   0.00000  -0.00015  -0.00015  -1.04250
    D4        1.05496   0.00000   0.00000  -0.00021  -0.00021   1.05475
    D5       -1.13018   0.00000   0.00000  -0.00019  -0.00019  -1.13037
    D6        3.12102   0.00000   0.00000  -0.00012  -0.00012   3.12090
    D7       -1.02205   0.00000   0.00000  -0.00020  -0.00020  -1.02225
    D8        3.07600   0.00000   0.00000  -0.00018  -0.00018   3.07582
    D9        1.04401   0.00000   0.00000  -0.00011  -0.00011   1.04390
   D10       -1.14991   0.00000   0.00000  -0.00010  -0.00010  -1.15001
   D11        3.00740   0.00000   0.00000  -0.00010  -0.00010   3.00730
   D12        0.92642   0.00000   0.00000  -0.00009  -0.00009   0.92633
   D13        0.99977   0.00000   0.00000  -0.00018  -0.00018   0.99959
   D14       -1.12611  -0.00001   0.00000  -0.00019  -0.00019  -1.12629
   D15        3.07610   0.00000   0.00000  -0.00018  -0.00018   3.07592
   D16        3.05994   0.00000   0.00000  -0.00017  -0.00017   3.05978
   D17        0.93407   0.00000   0.00000  -0.00017  -0.00017   0.93390
   D18       -1.14691   0.00000   0.00000  -0.00016  -0.00016  -1.14707
   D19        0.90902   0.00000   0.00000  -0.00006  -0.00006   0.90896
   D20        2.98171   0.00000   0.00000  -0.00018  -0.00018   2.98153
   D21       -1.20449   0.00001   0.00000   0.00002   0.00002  -1.20447
   D22       -1.23975   0.00000   0.00000  -0.00006  -0.00006  -1.23981
   D23        0.83294  -0.00001   0.00000  -0.00019  -0.00019   0.83275
   D24        2.92992   0.00001   0.00000   0.00002   0.00002   2.92994
   D25        2.96650   0.00000   0.00000  -0.00011  -0.00011   2.96639
   D26       -1.24400  -0.00001   0.00000  -0.00023  -0.00023  -1.24423
   D27        0.85298   0.00001   0.00000  -0.00003  -0.00003   0.85296
   D28        1.70178   0.00001   0.00000   0.00057   0.00057   1.70235
   D29       -1.44954  -0.00001   0.00000   0.00020   0.00020  -1.44935
   D30       -2.49473   0.00001   0.00000   0.00044   0.00044  -2.49429
   D31        0.63713  -0.00001   0.00000   0.00007   0.00007   0.63721
   D32       -0.43054   0.00001   0.00000   0.00042   0.00042  -0.43011
   D33        2.70133  -0.00001   0.00000   0.00005   0.00005   2.70138
   D34       -1.71842   0.00000   0.00000  -0.00046  -0.00046  -1.71889
   D35        2.41939   0.00000   0.00000  -0.00068  -0.00068   2.41871
   D36        0.40865   0.00000   0.00000  -0.00081  -0.00081   0.40784
   D37        2.46548   0.00001   0.00000  -0.00036  -0.00036   2.46513
   D38        0.32011   0.00000   0.00000  -0.00057  -0.00057   0.31954
   D39       -1.69063   0.00000   0.00000  -0.00070  -0.00070  -1.69133
   D40        0.43268   0.00000   0.00000  -0.00031  -0.00031   0.43237
   D41       -1.71269   0.00000   0.00000  -0.00052  -0.00052  -1.71322
   D42        2.55975   0.00000   0.00000  -0.00065  -0.00065   2.55910
   D43        0.96687   0.00000   0.00000  -0.00013  -0.00013   0.96674
   D44       -3.10149   0.00000   0.00000  -0.00015  -0.00015  -3.10164
   D45       -1.05010   0.00000   0.00000  -0.00011  -0.00011  -1.05021
   D46       -1.08845   0.00000   0.00000  -0.00014  -0.00014  -1.08859
   D47        1.12637   0.00000   0.00000  -0.00016  -0.00016   1.12621
   D48       -3.10542   0.00000   0.00000  -0.00012  -0.00012  -3.10554
   D49        3.07720   0.00000   0.00000  -0.00009  -0.00009   3.07712
   D50       -0.99116   0.00000   0.00000  -0.00011  -0.00011  -0.99126
   D51        1.06023   0.00000   0.00000  -0.00006  -0.00006   1.06017
   D52       -0.98319   0.00000   0.00000  -0.00016  -0.00016  -0.98336
   D53        1.11146   0.00000   0.00000  -0.00019  -0.00019   1.11127
   D54       -3.07144   0.00000   0.00000  -0.00022  -0.00022  -3.07165
   D55       -3.07191   0.00000   0.00000  -0.00017  -0.00017  -3.07208
   D56       -0.97726   0.00000   0.00000  -0.00019  -0.00019  -0.97745
   D57        1.12303   0.00000   0.00000  -0.00022  -0.00022   1.12281
   D58        1.19359   0.00000   0.00000  -0.00021  -0.00021   1.19338
   D59       -2.99494   0.00000   0.00000  -0.00023  -0.00023  -2.99518
   D60       -0.89465   0.00000   0.00000  -0.00026  -0.00026  -0.89492
   D61       -1.10220   0.00001   0.00000   0.00003   0.00003  -1.10217
   D62        2.03755  -0.00001   0.00000  -0.00033  -0.00033   2.03722
   D63        1.02083   0.00001   0.00000   0.00006   0.00006   1.02088
   D64       -2.12262  -0.00001   0.00000  -0.00030  -0.00030  -2.12292
   D65        3.01575   0.00001   0.00000   0.00008   0.00008   3.01582
   D66       -0.12769  -0.00001   0.00000  -0.00028  -0.00028  -0.12798
   D67       -0.90791   0.00000   0.00000  -0.00013  -0.00013  -0.90804
   D68       -2.99178   0.00000   0.00000  -0.00014  -0.00014  -2.99192
   D69        1.22634   0.00000   0.00000  -0.00013  -0.00013   1.22621
   D70       -3.13180   0.00000   0.00000  -0.00014  -0.00014  -3.13194
   D71        1.06752   0.00000   0.00000  -0.00015  -0.00015   1.06737
   D72       -0.99755   0.00000   0.00000  -0.00014  -0.00014  -0.99769
   D73        1.08903   0.00000   0.00000  -0.00012  -0.00012   1.08891
   D74       -0.99483   0.00000   0.00000  -0.00013  -0.00013  -0.99496
   D75       -3.05990   0.00000   0.00000  -0.00012  -0.00012  -3.06002
   D76        3.05531   0.00000   0.00000   0.00001   0.00001   3.05533
   D77        0.97350   0.00000   0.00000   0.00001   0.00001   0.97351
   D78       -1.16398   0.00000   0.00000   0.00006   0.00006  -1.16392
   D79       -1.02054   0.00000   0.00000   0.00001   0.00001  -1.02053
   D80       -3.10235   0.00000   0.00000   0.00001   0.00001  -3.10234
   D81        1.04335   0.00000   0.00000   0.00006   0.00006   1.04342
   D82        1.03238   0.00000   0.00000  -0.00003  -0.00003   1.03234
   D83       -1.04944   0.00000   0.00000  -0.00004  -0.00004  -1.04947
   D84        3.09627   0.00000   0.00000   0.00002   0.00002   3.09629
   D85       -1.66342   0.00000   0.00000  -0.00008  -0.00008  -1.66350
   D86        1.33764   0.00000   0.00000  -0.00002  -0.00002   1.33762
   D87        0.93075   0.00000   0.00000   0.00023   0.00023   0.93098
   D88       -1.17271   0.00000   0.00000   0.00031   0.00031  -1.17240
   D89        3.12146   0.00000   0.00000   0.00026   0.00026   3.12172
   D90        2.68844   0.00000   0.00000   0.00015   0.00015   2.68859
   D91       -1.42483   0.00000   0.00000   0.00022   0.00022  -1.42460
   D92        0.52791   0.00000   0.00000   0.00025   0.00025   0.52816
   D93       -0.03266   0.00000   0.00000   0.00078   0.00078  -0.03188
   D94       -2.30738   0.00000   0.00000   0.00137   0.00137  -2.30601
   D95       -3.11033   0.00000   0.00000   0.00091   0.00091  -3.10943
   D96        0.89814   0.00000   0.00000   0.00149   0.00149   0.89963
   D97        0.59863   0.00000   0.00000   0.00344   0.00344   0.60207
   D98       -1.52754   0.00000   0.00000   0.00231   0.00231  -1.52524
   D99       -1.73544   0.00000   0.00000   0.00409   0.00409  -1.73135
   D100       2.42158   0.00000   0.00000   0.00296   0.00296   2.42453
   D101       0.63824   0.00001   0.00000   0.00268   0.00268   0.64092
   D102      -1.51743   0.00000   0.00000   0.00167   0.00167  -1.51576
   D103      -2.57029   0.00000   0.00000   0.00254   0.00254  -2.56775
   D104       1.55723   0.00000   0.00000   0.00153   0.00153   1.55876
   D105      -1.93433   0.00000   0.00000   0.00019   0.00019  -1.93414
   D106       0.22659   0.00000   0.00000   0.00027   0.00027   0.22686
   D107       2.19815   0.00000   0.00000   0.00034   0.00034   2.19849
   D108       1.34814   0.00000   0.00000   0.00011   0.00011   1.34826
   D109      -2.77412   0.00000   0.00000   0.00019   0.00019  -2.77392
   D110      -0.80256   0.00000   0.00000   0.00026   0.00026  -0.80229
   D111      -0.04778  -0.00001   0.00000  -0.00006  -0.00006  -0.04784
   D112       3.09564   0.00001   0.00000   0.00029   0.00029   3.09593
   D113       3.11517   0.00001   0.00000   0.00009   0.00009   3.11525
   D114      -0.03615  -0.00001   0.00000  -0.00028  -0.00028  -0.03643
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.004570     0.001800     NO 
 RMS     Displacement     0.000502     0.001200     YES
 Predicted change in Energy=-6.723025D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 21:54:32 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170569    3.173887   -0.068376
      2          6           0       -3.426187    1.740292   -0.528887
      3          1           0       -2.155822    3.343970    0.278184
      4          1           0       -3.847744    3.443775    0.737612
      5          1           0       -3.342122    3.856114   -0.893990
      6          6           0       -4.857186    1.610692   -1.038931
      7          1           0       -5.578635    1.753567   -0.239530
      8          1           0       -5.049382    0.648954   -1.500249
      9          1           0       -5.033918    2.374624   -1.788483
     10          6           0       -3.092164    0.753932    0.615795
     11          1           0       -2.750558    1.506863   -1.346948
     12          1           0       -3.619484    1.067890    1.510267
     13          6           0        3.670390   -0.039966    0.305672
     14          6           0        4.806054    0.989207    0.154496
     15          6           0        6.088242    0.326837   -0.338664
     16          1           0        6.357099   -0.529368    0.271523
     17          1           0        6.901915    1.041322   -0.289758
     18          1           0        6.013327    0.005718   -1.374366
     19          6           0        4.413622    2.185941   -0.706244
     20          1           0        5.000191    1.349545    1.161065
     21          1           0        5.221078    2.908983   -0.700384
     22          1           0        3.523329    2.686819   -0.338873
     23          1           0        4.246356    1.910326   -1.744421
     24          1           0        3.993521   -0.843834    0.957726
     25         29           0       -0.625036   -0.836379    0.005147
     26         17           0        0.638776   -2.521048   -0.895824
     27          8           0       -0.285126   -1.685162    1.854590
     28          8           0       -0.712549    0.150569   -1.805610
     29          1           0       -0.778977   -0.424728   -2.566599
     30          1           0        0.019036    0.742410   -1.976702
     31          1           0        0.234924   -2.483906    1.772647
     32          1           0       -0.959553   -1.857529    2.509598
     33          7           0        3.312734   -0.672916   -0.992533
     34          6           0        2.398367    0.555008    0.878908
     35          8           0        2.451574    1.039847    2.092835
     36          8           0        1.376249    0.587369    0.250949
     37          1           0        3.058500    0.019000   -1.689064
     38          1           0        4.092878   -1.206566   -1.358861
     39          1           0        2.510194   -1.312776   -0.907803
     40          1           0        3.300532    0.930102    2.521497
     41          6           0       -3.529332   -0.661352    0.308646
     42          7           0       -1.636500    0.718492    0.871068
     43          8           0       -2.782116   -1.503984   -0.127119
     44          8           0       -4.788933   -0.891118    0.570100
     45          1           0       -1.461560    0.695631    1.864478
     46          1           0       -1.209173    1.573006    0.549800
     47          1           0       -5.016683   -1.794134    0.335178
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527287   0.000000
     3  H    1.085699   2.199312   0.000000
     4  H    1.086749   2.164159   1.756028   0.000000
     5  H    1.084667   2.148736   1.744589   1.757214   0.000000
     6  C    2.496043   1.524696   3.469353   2.745045   2.712627
     7  H    2.800961   2.171850   3.809601   2.609137   3.138632
     8  H    3.457670   2.183879   4.335738   3.776636   3.683498
     9  H    2.658883   2.138635   3.673442   2.988520   2.420145
    10  C    2.516033   1.547506   2.774711   2.796605   3.459113
    11  H    2.142457   1.086364   2.523832   3.049727   2.464568
    12  H    2.669992   2.155837   2.973361   2.508770   3.692095
    13  C    7.567528   7.363913   6.737695   8.297311   8.111348
    14  C    8.273391   8.294632   7.350369   9.014052   8.701221
    15  C    9.690424   9.620728   8.800465  10.468882  10.084441
    16  H   10.227711  10.074954   9.352680  10.960927  10.708210
    17  H   10.298144  10.354488   9.363084  11.062660  10.640886
    18  H    9.802390   9.634729   8.978299  10.654643  10.128215
    19  C    7.674820   7.854468   6.742976   8.480392   7.935761
    20  H    8.461741   8.603050   7.481025   9.102256   8.949879
    21  H    8.419580   8.727568   7.454224   9.197682   8.617594
    22  H    6.717043   7.016252   5.750249   7.487624   6.986403
    23  H    7.708209   7.770093   6.865431   8.603860   7.879995
    24  H    8.277629   7.996236   7.470870   8.939657   8.906740
    25  Cu   4.750513   3.843290   4.460177   5.407594   5.496408
    26  Cl   6.901308   5.900642   6.602008   7.640424   7.517695
    27  O    5.969416   5.223118   5.592560   6.343964   6.899685
    28  O    4.266180   3.394270   4.077137   5.209859   4.634303
    29  H    4.991078   3.980868   4.918494   5.941420   5.262409
    30  H    4.441550   3.868010   4.072178   5.442138   4.707951
    31  H    6.855463   6.045216   6.474043   7.271649   7.752552
    32  H    6.070394   5.316106   5.784968   6.291693   7.064471
    33  N    7.595076   7.172977   6.903275   8.438779   8.050400
    34  C    6.226469   6.108372   5.373994   6.883229   6.855194
    35  O    6.390106   6.473957   5.461689   6.877275   7.100662
    36  O    5.240762   5.000077   4.480526   5.973776   5.853085
    37  H    7.168070   6.808819   6.489580   8.081711   7.504902
    38  H    8.579708   8.118447   7.901491   9.437921   9.007001
    39  H    7.287375   6.686211   6.698026   8.108979   7.808150
    40  H    7.322373   7.430343   6.374246   7.784513   8.021967
    41  C    3.870389   2.545583   4.234391   4.139742   4.678555
    42  N    3.043827   2.491370   2.741230   3.512062   3.983622
    43  O    4.694339   3.331902   4.905015   5.134554   5.443560
    44  O    4.421653   3.160565   4.995444   4.439053   5.174266
    45  H    3.577483   3.267915   3.164179   3.809986   4.597207
    46  H    2.606153   2.471174   2.026384   3.239924   3.441886
    47  H    5.315282   3.970951   5.881147   5.381827   6.019992
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086252   0.000000
     8  H    1.083833   1.757751   0.000000
     9  H    1.084737   1.755473   1.749645   0.000000
    10  C    2.566604   2.813074   2.884331   3.489642   0.000000
    11  H    2.131557   3.047171   2.458475   2.482276   2.129779
    12  H    2.885299   2.714814   3.359066   3.819676   1.084765
    13  C    8.789322   9.437079   8.931427   9.272578   6.816054
    14  C    9.756470  10.420233   9.999178  10.125195   7.915175
    15  C   11.042692  11.754208  11.202665  11.401660   9.239765
    16  H   11.491620  12.162841  11.603251  11.934490   9.542220
    17  H   11.796690  12.500957  12.018849  12.103221  10.039135
    18  H   10.993475  11.777793  11.082109  11.305964   9.350430
    19  C    9.294594  10.012491   9.619835   9.511196   7.754694
    20  H   10.103269  10.678785  10.419565  10.508756   8.132545
    21  H   10.167181  10.871116  10.546557  10.326395   8.688300
    22  H    8.478275   9.150222   8.887804   8.684774   6.957887
    23  H    9.135752   9.940810   9.384105   9.291985   7.794982
    24  H    9.399273   9.990299   9.489159   9.969693   7.271637
    25  Cu   4.998935   5.595161   4.903802   5.741593   2.998117
    26  Cl   6.877306   7.573588   6.539830   7.546118   5.189450
    27  O    6.335523   6.650671   6.277036   7.232210   3.919599
    28  O    4.460691   5.357331   4.376043   4.860138   3.448161
    29  H    4.807130   5.761678   4.530592   5.152316   4.107032
    30  H    5.040919   5.947615   5.091621   5.313369   4.049783
    31  H    7.113388   7.470107   6.960643   8.002978   4.784497
    32  H    6.309687   6.475618   6.252041   7.279084   3.867071
    33  N    8.483196   9.247230   8.481162   8.921190   6.756133
    34  C    7.578629   8.143709   7.819090   8.103384   5.500430
    35  O    7.971938   8.392471   8.326307   8.536911   5.744252
    36  O    6.447223   7.069016   6.660272   6.960158   4.486376
    37  H    8.100261   8.928043   8.134509   8.428883   6.609324
    38  H    9.388447  10.176122   9.329731   9.813659   7.705041
    39  H    7.927303   8.676300   7.832404   8.443111   6.162714
    40  H    8.926825   9.334932   9.272246   9.493451   6.673028
    41  C    2.956576   3.214338   2.701769   3.984831   1.512773
    42  N    3.849277   4.224362   4.156409   4.621518   1.478302
    43  O    3.852080   4.294740   3.414838   4.782713   2.397130
    44  O    2.975347   2.876367   2.593453   4.035840   2.363747
    45  H    4.560416   4.743035   4.918946   5.378186   2.054623
    46  H    3.979130   4.443854   4.450143   4.553990   2.054481
    47  H    3.675113   3.637617   3.055902   4.678544   3.205488
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.018510   0.000000
    13  C    6.808261   7.471322   0.000000
    14  C    7.721702   8.534283   1.540060   0.000000
    15  C    8.974045   9.909977   2.528977   1.525106   0.000000
    16  H    9.471806  10.179289   2.731132   2.173823   1.085218
    17  H    9.721348  10.674297   3.459259   2.143061   1.083948
    18  H    8.891562  10.111398   2.883396   2.182242   1.086927
    19  C    7.224758   8.407958   2.555589   1.525467   2.528979
    20  H    8.147944   8.631342   2.104948   1.086606   2.116358
    21  H    8.119788   9.296888   3.480386   2.142103   2.747780
    22  H    6.462985   7.553808   2.805784   2.184189   3.485440
    23  H    7.019798   8.554187   2.887604   2.183485   2.806445
    24  H    7.504658   7.868788   1.084339   2.159960   2.727445
    25  Cu   3.440464   3.854653   4.378958   5.731649   6.821977
    26  Cl   5.283480   6.066508   4.097566   5.548988   6.173942
    27  O    5.149488   4.337718   4.555428   5.996889   7.034083
    28  O    2.490660   4.504085   4.868672   5.916105   6.959437
    29  H    3.017570   5.188182   5.309882   6.371510   7.258598
    30  H    2.941365   5.050120   4.376498   5.245803   6.300090
    31  H    5.879729   5.247910   4.463999   5.964576   6.827829
    32  H    5.422155   4.078231   5.440330   6.847819   7.909201
    33  N    6.452950   7.572982   1.487912   2.511639   3.021671
    34  C    5.689630   6.072576   1.516785   2.551521   3.892265
    35  O    6.253990   6.099009   2.417739   3.050131   4.432372
    36  O    4.519876   5.174372   2.378997   3.454611   4.755880
    37  H    6.006325   7.478727   2.087310   2.719184   3.331319
    38  H    7.361757   8.537305   2.076084   2.760487   2.715438
    39  H    5.984874   7.006253   2.106804   3.420319   3.976768
    40  H    7.205082   6.994868   2.446980   2.805849   4.039280
    41  C    2.837011   2.107676   7.226487   8.498633   9.689853
    42  N    2.604275   2.112553   5.390549   6.487932   7.828696
    43  O    3.248719   3.161765   6.630648   7.992223   9.059796
    44  O    3.685154   2.467639   8.506147   9.786324  10.982814
    45  H    3.554274   2.218260   5.413676   6.503323   7.873332
    46  H    2.444973   2.643338   5.145038   6.056405   7.456177
    47  H    4.342977   3.394729   8.862461  10.211062  11.325720
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.754687   0.000000
    18  H    1.764496   1.743112   0.000000
    19  C    3.479372   2.770417   2.785465   0.000000
    20  H    2.482498   2.411730   3.043144   2.128489   0.000000
    21  H    3.749320   2.545974   3.083968   1.083885   2.438366
    22  H    4.329745   3.758313   3.802715   1.085570   2.493840
    23  H    3.804125   3.150112   2.624244   1.087085   3.053619
    24  H    2.481182   3.683584   3.200002   3.482071   2.421909
    25  Cu   6.993956   7.763228   6.832280   5.918494   6.144720
    26  Cl   6.166742   7.230817   5.958133   6.036651   6.183383
    27  O    6.925396   7.980319   7.277070   6.604661   6.133922
    28  O    7.399778   7.814813   6.741243   5.623965   6.547831
    29  H    7.680460   8.144287   6.909565   6.102426   7.102274
    30  H    6.844193   7.092894   6.069353   4.796899   5.918285
    31  H    6.599593   7.818537   7.035046   6.738984   6.146312
    32  H    7.765719   8.834161   8.196214   7.454013   6.900899
    33  N    3.299485   4.039149   2.810612   3.076846   3.402329
    34  C    4.149259   4.678058   4.294986   3.038735   2.735030
    35  O    4.586146   5.047998   5.077105   3.605275   2.731219
    36  O    5.104546   5.570585   4.947975   3.563326   3.813421
    37  H    3.876257   4.216046   2.971568   2.738235   3.696451
    38  H    2.871140   3.753221   2.271122   3.469566   3.702289
    39  H    4.099173   5.021053   3.772009   3.988068   4.191450
    40  H    4.066330   4.570064   4.836476   3.637914   2.217104
    41  C    9.887381  10.586222   9.712870   8.498682   8.804719
    42  N    8.112597   8.623008   8.004366   6.422251   6.672930
    43  O    9.199676  10.014264   9.010807   8.107378   8.388465
    44  O   11.155897  11.880640  11.012452   9.786950  10.059660
    45  H    8.072766   8.643376   8.175575   6.583875   6.532734
    46  H    7.857855   8.171738   7.636970   5.793891   6.243379
    47  H   11.444064  12.267165  11.305889  10.288645  10.531029
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.749971   0.000000
    23  H    1.742817   1.761044   0.000000
    24  H    4.282506   3.790483   3.866642   0.000000
    25  Cu   6.978721   5.453458   5.859678   4.715774   0.000000
    26  Cl   7.107807   5.979358   5.776835   4.183660   2.290650
    27  O    7.612643   6.199179   6.812836   4.451855   2.063107
    28  O    6.636136   5.150393   5.262245   5.547247   2.064114
    29  H    7.113160   5.757979   5.602001   5.947541   2.609030
    30  H    5.777912   4.329351   4.391835   5.188792   2.614408
    31  H    7.749895   6.481399   6.911630   4.181027   2.564748
    32  H    8.439420   6.990072   7.706808   5.288556   2.725237
    33  N    4.069045   3.429204   2.847827   2.072726   4.065479
    34  C    4.000382   2.700583   3.483361   2.123084   3.440985
    35  O    4.354985   3.126400   4.324755   2.685950   4.164636
    36  O    4.591038   3.060316   3.737543   3.065614   2.468323
    37  H    3.742491   3.025945   2.234095   2.936706   4.143725
    38  H    4.317889   4.064875   3.144396   2.346917   4.925066
    39  H    5.021470   4.164959   3.755339   2.429066   3.300014
    40  H    4.240871   3.364136   4.478111   2.464237   4.986236
    41  C    9.504478   7.833872   8.443336   7.553006   2.925351
    42  N    7.368452   5.653504   6.547461   5.843416   2.047072
    43  O    9.157184   7.574055   7.979510   6.893615   2.261899
    44  O   10.782171   9.095140   9.738662   8.791131   4.202406
    45  H    7.492335   5.802474   6.861482   5.740214   2.550282
    46  H    6.685501   4.942357   5.927903   5.751134   2.538307
    47  H   11.313860   9.667734  10.190762   9.081542   4.506970
                   26         27         28         29         30
    26  Cl   0.000000
    27  O    3.019450   0.000000
    28  O    3.129109   4.116997   0.000000
    29  H    3.032502   4.623797   0.956287   0.000000
    30  H    3.493212   4.545813   0.956433   1.531997   0.000000
    31  H    2.699114   0.956640   4.543356   4.908897   4.951095
    32  H    3.819923   0.955823   4.765971   5.277623   5.276760
    33  N    3.251922   4.698442   4.188332   4.391057   3.717551
    34  C    3.963326   3.629249   4.128923   4.788206   3.721672
    35  O    4.989819   3.869362   5.099055   5.855917   4.750457
    36  O    3.394291   3.239788   2.963664   3.688891   2.613138
    37  H    3.596684   5.161539   3.775143   3.961463   3.137578
    38  H    3.724660   5.451811   5.013336   5.079850   4.558117
    39  H    2.227615   3.947569   3.651507   3.789310   3.401793
    40  H    5.538363   4.487907   5.952843   6.660832   5.571107
    41  C    4.720417   3.736710   3.614354   3.985910   4.447951
    42  N    4.335136   2.927640   2.888048   3.722882   3.294110
    43  O    3.650729   3.192954   3.136556   3.335929   4.039021
    44  O    5.853685   4.750232   4.831772   5.112353   5.680773
    45  H    4.730507   2.655610   3.785188   4.621208   4.116918
    46  H    4.718689   3.629325   2.796054   3.726655   2.929436
    47  H    5.833350   4.970726   5.185596   5.315424   6.094038
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.536951   0.000000
    33  N    4.516506   5.649838   0.000000
    34  C    3.835917   4.444672   2.417883   0.000000
    35  O    4.175272   4.494916   3.632445   1.308250   0.000000
    36  O    3.612606   4.066324   2.623841   1.200043   2.180276
    37  H    5.120602   6.106952   1.014168   2.705099   3.963994
    38  H    5.130474   6.396545   1.013708   3.313929   4.433335
    39  H    3.705835   4.900462   1.029889   2.587172   3.813411
    40  H    4.649106   5.091105   3.862412   1.911203   0.957353
    41  C    4.431097   3.588703   6.964701   6.078021   6.469053
    42  N    3.817123   3.127126   5.468450   4.038185   4.278824
    43  O    3.697552   3.224749   6.211828   5.664710   6.228225
    44  O    5.405759   4.399972   8.253875   7.337842   7.646718
    45  H    3.604989   2.680823   5.729687   3.986246   3.934876
    46  H    4.476529   3.958748   5.279262   3.762842   4.008277
    47  H    5.488303   4.603523   8.508768   7.797248   8.178977
                   36         37         38         39         40
    36  O    0.000000
    37  H    2.629955   0.000000
    38  H    3.631772   1.637371   0.000000
    39  H    2.497817   1.638485   1.649129   0.000000
    40  H    2.995950   4.314802   4.500039   4.173157   0.000000
    41  C    5.062347   6.917604   7.821504   6.195157   7.353670
    42  N    3.078701   5.393198   6.442376   4.948283   5.209893
    43  O    4.669978   6.234737   6.990793   5.352996   7.066721
    44  O    6.348012   8.216711   9.094338   7.459172   8.518465
    45  H    3.266245   5.789338   6.697765   5.243478   4.812917
    46  H    2.783020   5.063643   6.283372   4.928086   4.963704
    47  H    6.822626   8.520187   9.284348   7.643989   9.020948
                   41         42         43         44         45
    41  C    0.000000
    42  N    2.408962   0.000000
    43  O    1.207581   2.692250   0.000000
    44  O    1.306808   3.552360   2.211117   0.000000
    45  H    2.921933   1.008955   3.247865   3.906993   0.000000
    46  H    3.230116   1.007977   3.521397   4.345918   1.600583
    47  H    1.869790   4.245716   2.300260   0.960467   4.601802
                   46         47
    46  H    0.000000
    47  H    5.087320   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.81D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170783    3.173761   -0.068397
      2          6           0       -3.426342    1.740156   -0.528907
      3          1           0       -2.156043    3.343887    0.278163
      4          1           0       -3.847969    3.443622    0.737592
      5          1           0       -3.342364    3.855981   -0.894010
      6          6           0       -4.857335    1.610497   -1.038951
      7          1           0       -5.578790    1.753342   -0.239550
      8          1           0       -5.049492    0.648751   -1.500269
      9          1           0       -5.034099    2.374422   -1.788504
     10          6           0       -3.092279    0.753809    0.615775
     11          1           0       -2.750704    1.506755   -1.346968
     12          1           0       -3.619611    1.067747    1.510246
     13          6           0        3.670308   -0.039811    0.305652
     14          6           0        4.805930    0.989410    0.154475
     15          6           0        6.088145    0.327092   -0.338684
     16          1           0        6.357037   -0.529102    0.271502
     17          1           0        6.901789    1.041611   -0.289779
     18          1           0        6.013243    0.005970   -1.374387
     19          6           0        4.413449    2.186128   -0.706265
     20          1           0        5.000052    1.349755    1.161044
     21          1           0        5.220875    2.909203   -0.700405
     22          1           0        3.523135    2.686969   -0.338893
     23          1           0        4.246194    1.910505   -1.744442
     24          1           0        3.993472   -0.843665    0.957705
     25         29           0       -0.625085   -0.836400    0.005127
     26         17           0        0.638796   -2.521017   -0.895845
     27          8           0       -0.285140   -1.685168    1.854570
     28          8           0       -0.712639    0.150545   -1.805630
     29          1           0       -0.779043   -0.424755   -2.566620
     30          1           0        0.018922    0.742415   -1.976722
     31          1           0        0.234942   -2.483892    1.772627
     32          1           0       -0.959560   -1.857563    2.509577
     33          7           0        3.312678   -0.672775   -0.992554
     34          6           0        2.398260    0.555111    0.878887
     35          8           0        2.451448    1.039953    2.092815
     36          8           0        1.376141    0.587431    0.250928
     37          1           0        3.058415    0.019130   -1.689085
     38          1           0        4.092845   -1.206393   -1.358882
     39          1           0        2.510164   -1.312668   -0.907824
     40          1           0        3.300410    0.930243    2.521477
     41          6           0       -3.529388   -0.661492    0.308626
     42          7           0       -1.636613    0.718429    0.871047
     43          8           0       -2.782137   -1.504093   -0.127140
     44          8           0       -4.788980   -0.891310    0.570080
     45          1           0       -1.461672    0.695575    1.864457
     46          1           0       -1.209321    1.572962    0.549779
     47          1           0       -5.016692   -1.794335    0.335157
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4611706      0.1397975      0.1247977
 Leave Link  202 at Wed Mar 24 21:54:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2583.1916582120 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3168
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    418.628 Ang**2
 GePol: Cavity volume                                =    460.133 Ang**3
 Leave Link  301 at Wed Mar 24 21:54:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  3.23D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   675   675   675   675   675 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Mar 24 21:54:33 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 24 21:54:34 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23499.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000017    0.000007   -0.000024 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Wed Mar 24 21:54:36 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30108672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.40D-14 for   3166.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.10D-15 for   2446    623.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.42D-14 for   3166.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.29D-11 for   2774   2731.
 E= -3058.39064054661    
 DIIS: error= 3.20D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.39064054661     IErMin= 1 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-06 BMatP= 5.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=2.81D-03              OVMax= 2.95D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  1.00D+00
 E= -3058.39064229381     Delta-E=       -0.000001747207 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.39064229381     IErMin= 2 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 5.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D+00 0.112D+01
 Coeff:     -0.117D+00 0.112D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=2.75D-04 DE=-1.75D-06 OVMax= 7.49D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.00D+00  1.09D+00
 E= -3058.39064234908     Delta-E=       -0.000000055265 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.39064234908     IErMin= 3 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-01 0.397D+00 0.653D+00
 Coeff:     -0.501D-01 0.397D+00 0.653D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=2.44D-04 DE=-5.53D-08 OVMax= 1.39D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  1.00D+00  1.09D+00  1.07D+00
 E= -3058.39064235388     Delta-E=       -0.000000004798 Rises=F Damp=F
 DIIS: error= 9.77D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.39064235388     IErMin= 4 ErrMin= 9.77D-07
 ErrMax= 9.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 2.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-02-0.678D-01 0.311D+00 0.754D+00
 Coeff:      0.289D-02-0.678D-01 0.311D+00 0.754D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=5.24D-05 DE=-4.80D-09 OVMax= 7.19D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00  1.08D+00  1.11D+00  8.98D-01
 E= -3058.39064235547     Delta-E=       -0.000000001590 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.39064235547     IErMin= 5 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 7.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-02-0.565D-01 0.107D+00 0.358D+00 0.587D+00
 Coeff:      0.430D-02-0.565D-01 0.107D+00 0.358D+00 0.587D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=3.22D-05 DE=-1.59D-09 OVMax= 3.39D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  1.00D+00  1.08D+00  1.11D+00  8.52D-01  9.87D-01
 E= -3058.39064235555     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39064235555     IErMin= 6 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 7.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-02-0.160D-01-0.124D-03 0.463D-01 0.254D+00 0.714D+00
 Coeff:      0.155D-02-0.160D-01-0.124D-03 0.463D-01 0.254D+00 0.714D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=2.24D-06 DE=-8.64D-11 OVMax= 4.51D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  1.08D+00  1.11D+00  8.53D-01  9.80D-01
                    CP:  1.25D+00
 E= -3058.39064235564     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 5.00D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39064235564     IErMin= 7 ErrMin= 5.00D-07
 ErrMax= 5.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.601D-03 0.943D-02-0.277D-01-0.765D-01-0.579D-01 0.211D+00
 Coeff-Com:  0.942D+00
 Coeff:     -0.601D-03 0.943D-02-0.277D-01-0.765D-01-0.579D-01 0.211D+00
 Coeff:      0.942D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=8.12D-06 DE=-8.28D-11 OVMax= 5.69D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.08D+00  1.11D+00  8.46D-01  1.01D+00
                    CP:  1.42D+00  1.49D+00
 E= -3058.39064235593     Delta-E=       -0.000000000292 Rises=F Damp=F
 DIIS: error= 4.43D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39064235593     IErMin= 8 ErrMin= 4.43D-07
 ErrMax= 4.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-11 BMatP= 8.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-02 0.174D-01-0.135D-01-0.744D-01-0.223D+00-0.483D+00
 Coeff-Com:  0.552D+00 0.123D+01
 Coeff:     -0.152D-02 0.174D-01-0.135D-01-0.744D-01-0.223D+00-0.483D+00
 Coeff:      0.552D+00 0.123D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=6.52D-06 DE=-2.92D-10 OVMax= 9.97D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.53D-01  1.03D+00
                    CP:  1.56D+00  2.09D+00  2.48D+00
 E= -3058.39064235605     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 3.62D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39064235605     IErMin= 9 ErrMin= 3.62D-07
 ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 7.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-03-0.120D-01 0.442D-01 0.118D+00 0.652D-01-0.504D+00
 Coeff-Com: -0.159D+01 0.203D+00 0.267D+01
 Coeff:      0.626D-03-0.120D-01 0.442D-01 0.118D+00 0.652D-01-0.504D+00
 Coeff:     -0.159D+01 0.203D+00 0.267D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.96D-08 MaxDP=1.14D-05 DE=-1.21D-10 OVMax= 2.83D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.16D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.71D-01  9.76D-01
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.90D+00
 E= -3058.39064235642     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39064235642     IErMin=10 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 4.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-03-0.133D-01 0.262D-01 0.862D-01 0.126D+00-0.427D-01
 Coeff-Com: -0.976D+00-0.449D+00 0.127D+01 0.971D+00
 Coeff:      0.941D-03-0.133D-01 0.262D-01 0.862D-01 0.126D+00-0.427D-01
 Coeff:     -0.976D+00-0.449D+00 0.127D+01 0.971D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=8.23D-06 DE=-3.67D-10 OVMax= 1.40D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.77D-01  9.51D-01
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -3058.39064235655     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 6.93D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39064235655     IErMin=11 ErrMin= 6.93D-08
 ErrMax= 6.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-04-0.352D-04-0.392D-02-0.822D-02 0.111D-01 0.815D-01
 Coeff-Com:  0.160D+00-0.133D+00-0.303D+00 0.178D+00 0.102D+01
 Coeff:      0.428D-04-0.352D-04-0.392D-02-0.822D-02 0.111D-01 0.815D-01
 Coeff:      0.160D+00-0.133D+00-0.303D+00 0.178D+00 0.102D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.40D-06 DE=-1.31D-10 OVMax= 3.49D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.22D-09    CP:  1.00D+00  1.08D+00  1.10D+00  8.82D-01  9.50D-01
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.27D+00
 E= -3058.39064235661     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 4.97D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39064235661     IErMin=12 ErrMin= 4.97D-08
 ErrMax= 4.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.214D-02-0.514D-02-0.158D-01-0.166D-01 0.260D-01
 Coeff-Com:  0.202D+00 0.354D-01-0.282D+00-0.117D+00 0.254D+00 0.917D+00
 Coeff:     -0.139D-03 0.214D-02-0.514D-02-0.158D-01-0.166D-01 0.260D-01
 Coeff:      0.202D+00 0.354D-01-0.282D+00-0.117D+00 0.254D+00 0.917D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.24D-09 MaxDP=5.83D-07 DE=-5.91D-11 OVMax= 1.35D-06

 Error on total polarization charges =  0.01409
 SCF Done:  E(UBHandHLYP) =  -3058.39064236     A.U. after   12 cycles
            NFock= 12  Conv=0.42D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053482555157D+03 PE=-1.237765169377D+04 EE= 3.682586838042D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Mar 24 22:02:44 2021, MaxMem=  4294967296 cpu:      7656.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.10695497D+03


 **** Warning!!: The largest beta MO coefficient is  0.10781905D+03

 Leave Link  801 at Wed Mar 24 22:02:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Mar 24 22:02:49 2021, MaxMem=  4294967296 cpu:        59.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 24 22:02:49 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     233
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 24 22:24:14 2021, MaxMem=  4294967296 cpu:     20473.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.61D+02 1.48D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.07D+01 3.32D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.55D-01 6.83D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.72D-03 4.44D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.30D-05 3.19D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 1.87D-07 3.57D-05.
    118 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.51D-09 2.10D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.08D-11 2.52D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.17D-13 1.29D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 6.91D-15 3.85D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.64D-15 2.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension  1007 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.70 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 25 00:48:38 2021, MaxMem=  4294967296 cpu:    137995.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     233
 Leave Link  701 at Thu Mar 25 00:49:03 2021, MaxMem=  4294967296 cpu:       407.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 25 00:49:04 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 25 01:02:21 2021, MaxMem=  4294967296 cpu:     12536.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.25928926D+00 7.25362326D-01 8.90824492D-01
 Polarizability= 2.49219806D+02-6.89134065D+00 2.28332848D+02
                -1.02500756D+00 7.49510843D+00 2.11544681D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004892   -0.000006447    0.000004870
      2        6          -0.000002340   -0.000006211    0.000002670
      3        1          -0.000005132   -0.000005192    0.000004995
      4        1          -0.000005261   -0.000009042    0.000005468
      5        1          -0.000006330   -0.000005484    0.000006028
      6        6          -0.000002149   -0.000008087    0.000002703
      7        1          -0.000002250   -0.000010734    0.000003062
      8        1          -0.000000430   -0.000007686    0.000001180
      9        1          -0.000003741   -0.000007198    0.000003962
     10        6          -0.000000260   -0.000007426    0.000000988
     11        1          -0.000002021   -0.000003607    0.000002113
     12        1          -0.000000644   -0.000009900    0.000001571
     13        6           0.000001149    0.000005660   -0.000001701
     14        6          -0.000000815    0.000008116   -0.000000148
     15        6           0.000000339    0.000011253   -0.000001555
     16        1           0.000002194    0.000010779   -0.000002972
     17        1          -0.000000949    0.000012773   -0.000000506
     18        1           0.000000719    0.000012726   -0.000002076
     19        6          -0.000003244    0.000008711    0.000001788
     20        1          -0.000001315    0.000006769    0.000000395
     21        1          -0.000004521    0.000010269    0.000002808
     22        1          -0.000004065    0.000006518    0.000002770
     23        1          -0.000002572    0.000010141    0.000001456
     24        1           0.000002788    0.000005188   -0.000002990
     25       29           0.000002826   -0.000001995   -0.000001878
     26       17           0.000005643    0.000001695   -0.000005186
     27        8           0.000004469   -0.000004002   -0.000003494
     28        8           0.000000434    0.000000724   -0.000000431
     29        1           0.000001280    0.000001967   -0.000001410
     30        1          -0.000000786    0.000002672    0.000000469
     31        1           0.000006072   -0.000003067   -0.000004920
     32        1           0.000005018   -0.000006210   -0.000003791
     33        7           0.000002019    0.000007124   -0.000002432
     34        6           0.000000214    0.000002531   -0.000000503
     35        8          -0.000000355    0.000000564    0.000000368
     36        8           0.000000120    0.000001670   -0.000000101
     37        1           0.000000923    0.000007843   -0.000001582
     38        1           0.000003030    0.000009321   -0.000003511
     39        1           0.000003318    0.000005665   -0.000003555
     40        1          -0.000000191    0.000001605    0.000000011
     41        6           0.000002153   -0.000007829   -0.000001430
     42        7           0.000000175   -0.000005149    0.000000841
     43        8           0.000003719   -0.000005638   -0.000002764
     44        8           0.000002829   -0.000010544   -0.000001317
     45        1           0.000000095   -0.000006473    0.000000513
     46        1          -0.000001769   -0.000003773    0.000001973
     47        1           0.000004508   -0.000010589   -0.000002750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012773 RMS     0.000004796
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Mar 25 01:02:22 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002272 RMS     0.000000242
 Search for a local minimum.
 Step number   2 out of a maximum of  255
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24200D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.79D-07 DEPred=-6.72D-08 R= 2.66D+00
 Trust test= 2.66D+00 RLast= 8.66D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00048   0.00065   0.00112   0.00214   0.00231
     Eigenvalues ---    0.00306   0.00337   0.00384   0.00445   0.00455
     Eigenvalues ---    0.00475   0.00519   0.00546   0.00717   0.00829
     Eigenvalues ---    0.01065   0.01185   0.01308   0.01511   0.01634
     Eigenvalues ---    0.01983   0.02655   0.03004   0.03309   0.03692
     Eigenvalues ---    0.03747   0.03797   0.03931   0.04047   0.04256
     Eigenvalues ---    0.04375   0.04457   0.04501   0.04593   0.04612
     Eigenvalues ---    0.04720   0.04737   0.04763   0.04806   0.04875
     Eigenvalues ---    0.04919   0.04934   0.04960   0.04987   0.05058
     Eigenvalues ---    0.05135   0.05271   0.05357   0.05476   0.05667
     Eigenvalues ---    0.05902   0.05981   0.06106   0.06376   0.06748
     Eigenvalues ---    0.06948   0.08703   0.09206   0.09693   0.10115
     Eigenvalues ---    0.10391   0.10717   0.11030   0.12671   0.12726
     Eigenvalues ---    0.12941   0.13134   0.13477   0.13909   0.14081
     Eigenvalues ---    0.14588   0.14609   0.15141   0.15524   0.15697
     Eigenvalues ---    0.15832   0.15986   0.16107   0.17354   0.17998
     Eigenvalues ---    0.18270   0.19500   0.19708   0.19862   0.20767
     Eigenvalues ---    0.21000   0.21792   0.23935   0.24517   0.25425
     Eigenvalues ---    0.25875   0.27155   0.28538   0.29240   0.30973
     Eigenvalues ---    0.31108   0.31838   0.32148   0.33359   0.34387
     Eigenvalues ---    0.34989   0.35032   0.35114   0.35241   0.35354
     Eigenvalues ---    0.35364   0.35451   0.35471   0.35594   0.35639
     Eigenvalues ---    0.35934   0.36046   0.36185   0.36295   0.36386
     Eigenvalues ---    0.36424   0.37158   0.37801   0.40501   0.46047
     Eigenvalues ---    0.46641   0.47056   0.47753   0.48962   0.50921
     Eigenvalues ---    0.55093   0.55898   0.56106   0.56460   0.56544
     Eigenvalues ---    0.56610   0.76041   0.88728   0.90265   0.99888
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.78618810D-11.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.79D-07 SmlDif=  1.00D-05
 RMS Error=  0.8825111935D-06 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99343    0.00657
 Iteration  1 RMS(Cart)=  0.00006208 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.25D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88615   0.00000   0.00000   0.00000   0.00000   2.88615
    R2        2.05167   0.00000   0.00000   0.00000   0.00000   2.05167
    R3        2.05366   0.00000   0.00000   0.00000   0.00000   2.05366
    R4        2.04972   0.00000   0.00000   0.00000   0.00000   2.04972
    R5        2.88126   0.00000   0.00000   0.00000   0.00000   2.88126
    R6        2.92436   0.00000   0.00000   0.00000   0.00000   2.92436
    R7        2.05293   0.00000   0.00000   0.00000   0.00000   2.05293
    R8        2.05272   0.00000   0.00000   0.00000   0.00000   2.05272
    R9        2.04815   0.00000   0.00000   0.00000   0.00000   2.04815
   R10        2.04986   0.00000   0.00000   0.00000   0.00000   2.04986
   R11        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R12        2.85873   0.00000   0.00000   0.00000   0.00000   2.85873
   R13        2.79359   0.00000   0.00000   0.00000   0.00000   2.79359
   R14        2.91029   0.00000   0.00000   0.00000   0.00000   2.91029
   R15        2.04910   0.00000   0.00000   0.00000   0.00000   2.04910
   R16        2.81175   0.00000   0.00000   0.00000   0.00000   2.81174
   R17        2.86631   0.00000   0.00000   0.00000   0.00000   2.86631
   R18        2.88203   0.00000   0.00000   0.00000   0.00000   2.88203
   R19        2.88271   0.00000   0.00000   0.00000   0.00000   2.88271
   R20        2.05339   0.00000   0.00000   0.00000   0.00000   2.05339
   R21        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R22        2.04837   0.00000   0.00000   0.00000   0.00000   2.04837
   R23        2.05399   0.00000   0.00000   0.00000   0.00000   2.05399
   R24        2.04825   0.00000   0.00000   0.00000   0.00000   2.04825
   R25        2.05143   0.00000   0.00000   0.00000   0.00000   2.05143
   R26        2.05429   0.00000   0.00000   0.00000   0.00000   2.05429
   R27        4.32870   0.00000   0.00000   0.00000   0.00000   4.32870
   R28        3.89871   0.00000   0.00000  -0.00003  -0.00003   3.89868
   R29        3.90061   0.00000   0.00000  -0.00002  -0.00002   3.90059
   R30        3.86840   0.00000   0.00000   0.00001   0.00001   3.86841
   R31        4.20958   0.00000   0.00000   0.00000   0.00001   4.20959
   R32        1.80779   0.00000   0.00000   0.00000   0.00000   1.80779
   R33        1.80624   0.00000   0.00000   0.00000   0.00000   1.80624
   R34        1.80712   0.00000   0.00000   0.00000   0.00000   1.80712
   R35        1.80740   0.00000   0.00000   0.00000   0.00000   1.80740
   R36        1.91650   0.00000   0.00000   0.00000   0.00000   1.91650
   R37        1.91563   0.00000   0.00000   0.00000   0.00000   1.91563
   R38        1.94621   0.00000   0.00000   0.00000   0.00000   1.94621
   R39        2.47224   0.00000   0.00000   0.00000   0.00000   2.47224
   R40        2.26775   0.00000   0.00000   0.00000   0.00000   2.26775
   R41        1.80913   0.00000   0.00000   0.00000   0.00000   1.80913
   R42        2.28200   0.00000   0.00000   0.00000   0.00000   2.28200
   R43        2.46951   0.00000   0.00000   0.00000   0.00000   2.46951
   R44        1.90665   0.00000   0.00000   0.00000   0.00000   1.90665
   R45        1.90480   0.00000   0.00000   0.00000   0.00000   1.90480
   R46        1.81502   0.00000   0.00000   0.00000   0.00000   1.81502
    A1        1.98201   0.00000   0.00000   0.00000   0.00000   1.98201
    A2        1.93098   0.00000   0.00000   0.00000   0.00000   1.93098
    A3        1.91177   0.00000   0.00000   0.00000   0.00000   1.91178
    A4        1.88258   0.00000   0.00000   0.00000   0.00000   1.88258
    A5        1.86739   0.00000   0.00000   0.00000   0.00000   1.86739
    A6        1.88574   0.00000   0.00000   0.00000   0.00000   1.88574
    A7        1.91530   0.00000   0.00000   0.00000   0.00000   1.91531
    A8        1.91678   0.00000   0.00000   0.00000   0.00000   1.91678
    A9        1.90144   0.00000   0.00000   0.00000   0.00000   1.90144
   A10        1.97779   0.00000   0.00000   0.00000   0.00000   1.97779
   A11        1.88971   0.00000   0.00000   0.00000   0.00000   1.88970
   A12        1.86065   0.00000   0.00000   0.00000   0.00000   1.86065
   A13        1.94549   0.00000   0.00000   0.00000   0.00000   1.94549
   A14        1.96518   0.00000   0.00000   0.00000   0.00000   1.96518
   A15        1.90097   0.00000   0.00000   0.00000   0.00000   1.90097
   A16        1.88828   0.00000   0.00000   0.00000   0.00000   1.88828
   A17        1.88355   0.00000   0.00000   0.00000   0.00000   1.88355
   A18        1.87750   0.00000   0.00000   0.00000   0.00000   1.87750
   A19        1.89709   0.00000   0.00000   0.00000   0.00000   1.89709
   A20        1.96465   0.00000   0.00000   0.00000   0.00000   1.96465
   A21        1.93430   0.00000   0.00000   0.00000   0.00000   1.93430
   A22        1.87309   0.00000   0.00000   0.00000   0.00000   1.87309
   A23        1.92114   0.00000   0.00000   0.00000   0.00000   1.92114
   A24        1.87255   0.00000   0.00000   0.00000   0.00000   1.87255
   A25        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   A26        1.95615   0.00000   0.00000   0.00000   0.00000   1.95615
   A27        1.97510   0.00000   0.00000   0.00000   0.00000   1.97511
   A28        1.85557   0.00000   0.00000   0.00000   0.00000   1.85556
   A29        1.88962   0.00000   0.00000   0.00000   0.00000   1.88962
   A30        1.87028   0.00000   0.00000   0.00000   0.00000   1.87028
   A31        1.94064   0.00000   0.00000   0.00000   0.00000   1.94064
   A32        1.97137   0.00000   0.00000   0.00000   0.00000   1.97137
   A33        1.83633   0.00000   0.00000   0.00000   0.00000   1.83633
   A34        1.95470   0.00000   0.00000   0.00000   0.00000   1.95470
   A35        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A36        1.88440   0.00000   0.00000   0.00000   0.00000   1.88440
   A37        1.94886   0.00000   0.00000   0.00000   0.00000   1.94887
   A38        1.90734   0.00000   0.00000   0.00000   0.00000   1.90734
   A39        1.95896   0.00000   0.00000   0.00000   0.00000   1.95896
   A40        1.88463   0.00000   0.00000   0.00000   0.00000   1.88463
   A41        1.89627   0.00000   0.00000   0.00000   0.00000   1.89627
   A42        1.86447   0.00000   0.00000   0.00000   0.00000   1.86447
   A43        1.90565   0.00000   0.00000   0.00000   0.00000   1.90565
   A44        1.96275   0.00000   0.00000   0.00000   0.00000   1.96275
   A45        1.96010   0.00000   0.00000   0.00000   0.00000   1.96010
   A46        1.87689   0.00000   0.00000   0.00000   0.00000   1.87689
   A47        1.86389   0.00000   0.00000   0.00000   0.00000   1.86389
   A48        1.89018   0.00000   0.00000   0.00000   0.00000   1.89018
   A49        1.52990   0.00000   0.00000   0.00000   0.00000   1.52991
   A50        1.60080   0.00000   0.00000   0.00001   0.00000   1.60080
   A51        1.58550   0.00000   0.00000   0.00000   0.00000   1.58549
   A52        1.55775   0.00000   0.00000  -0.00001  -0.00001   1.55775
   A53        1.63755   0.00000   0.00000   0.00001   0.00001   1.63756
   A54        1.93508   0.00000   0.00000   0.00002   0.00002   1.93510
   A55        2.18004   0.00000   0.00000   0.00001   0.00001   2.18005
   A56        1.86681   0.00000   0.00000   0.00001   0.00001   1.86681
   A57        1.99697   0.00000   0.00000   0.00002   0.00001   1.99699
   A58        2.00465   0.00000   0.00000  -0.00004  -0.00004   2.00461
   A59        1.85777   0.00000   0.00000   0.00000   0.00000   1.85777
   A60        1.94902   0.00000   0.00000   0.00000   0.00000   1.94902
   A61        1.93291   0.00000   0.00000   0.00000   0.00000   1.93291
   A62        1.96040   0.00000   0.00000   0.00000   0.00000   1.96040
   A63        1.87957   0.00000   0.00000   0.00000   0.00000   1.87957
   A64        1.85984   0.00000   0.00000   0.00000   0.00000   1.85984
   A65        1.87797   0.00000   0.00000   0.00000   0.00000   1.87797
   A66        2.05098   0.00000   0.00000   0.00000   0.00000   2.05098
   A67        2.12599   0.00000   0.00000   0.00000   0.00000   2.12599
   A68        2.10621   0.00000   0.00000   0.00000   0.00000   2.10621
   A69        1.99222   0.00000   0.00000   0.00000   0.00000   1.99222
   A70        2.14989   0.00000   0.00000   0.00000   0.00000   2.14990
   A71        1.98495   0.00000   0.00000   0.00000   0.00000   1.98495
   A72        2.14829   0.00000   0.00000   0.00000   0.00000   2.14829
   A73        2.01717   0.00000   0.00000   0.00000   0.00000   2.01717
   A74        1.91909   0.00000   0.00000   0.00000   0.00000   1.91909
   A75        1.91994   0.00000   0.00000   0.00000   0.00000   1.91994
   A76        1.88978   0.00000   0.00000   0.00001   0.00001   1.88980
   A77        1.87509   0.00000   0.00000  -0.00001   0.00000   1.87509
   A78        1.83332   0.00000   0.00000   0.00000   0.00000   1.83332
   A79        1.92296   0.00000   0.00000   0.00000   0.00000   1.92296
   A80        3.15855   0.00000   0.00000   0.00000   0.00000   3.15855
   A81        3.14325   0.00000   0.00000  -0.00001  -0.00001   3.14324
   A82        3.05083   0.00000   0.00000   0.00003   0.00003   3.05086
   A83        3.20867   0.00000   0.00000   0.00000   0.00000   3.20866
   A84        3.00078   0.00000   0.00000  -0.00004  -0.00004   3.00074
   A85        3.23253   0.00000   0.00000  -0.00003  -0.00003   3.23250
    D1       -3.10865   0.00000   0.00000  -0.00002  -0.00002  -3.10866
    D2        0.98942   0.00000   0.00000  -0.00002  -0.00002   0.98941
    D3       -1.04250   0.00000   0.00000  -0.00002  -0.00002  -1.04251
    D4        1.05475   0.00000   0.00000  -0.00002  -0.00001   1.05473
    D5       -1.13037   0.00000   0.00000  -0.00002  -0.00002  -1.13038
    D6        3.12090   0.00000   0.00000  -0.00002  -0.00002   3.12088
    D7       -1.02225   0.00000   0.00000  -0.00002  -0.00001  -1.02227
    D8        3.07582   0.00000   0.00000  -0.00002  -0.00002   3.07580
    D9        1.04390   0.00000   0.00000  -0.00002  -0.00002   1.04388
   D10       -1.15001   0.00000   0.00000   0.00000   0.00000  -1.15001
   D11        3.00730   0.00000   0.00000   0.00000   0.00000   3.00730
   D12        0.92633   0.00000   0.00000   0.00000   0.00000   0.92633
   D13        0.99959   0.00000   0.00000   0.00000   0.00000   0.99959
   D14       -1.12629   0.00000   0.00000   0.00000   0.00000  -1.12629
   D15        3.07592   0.00000   0.00000   0.00000   0.00000   3.07592
   D16        3.05978   0.00000   0.00000   0.00000   0.00000   3.05978
   D17        0.93390   0.00000   0.00000   0.00000   0.00000   0.93390
   D18       -1.14707   0.00000   0.00000   0.00000   0.00000  -1.14707
   D19        0.90896   0.00000   0.00000  -0.00001  -0.00001   0.90895
   D20        2.98153   0.00000   0.00000  -0.00002  -0.00001   2.98152
   D21       -1.20447   0.00000   0.00000  -0.00001  -0.00001  -1.20448
   D22       -1.23981   0.00000   0.00000  -0.00001  -0.00001  -1.23983
   D23        0.83275   0.00000   0.00000  -0.00002  -0.00002   0.83274
   D24        2.92994   0.00000   0.00000  -0.00001  -0.00001   2.92993
   D25        2.96639   0.00000   0.00000  -0.00001  -0.00001   2.96637
   D26       -1.24423   0.00000   0.00000  -0.00002  -0.00002  -1.24425
   D27        0.85296   0.00000   0.00000  -0.00001  -0.00001   0.85294
   D28        1.70235   0.00000   0.00000   0.00001   0.00001   1.70236
   D29       -1.44935   0.00000   0.00000   0.00001   0.00001  -1.44934
   D30       -2.49429   0.00000   0.00000   0.00001   0.00001  -2.49428
   D31        0.63721   0.00000   0.00000   0.00001   0.00001   0.63721
   D32       -0.43011   0.00000   0.00000   0.00001   0.00001  -0.43011
   D33        2.70138   0.00000   0.00000   0.00000   0.00000   2.70138
   D34       -1.71889   0.00000   0.00000  -0.00001  -0.00001  -1.71890
   D35        2.41871   0.00000   0.00000  -0.00002  -0.00002   2.41869
   D36        0.40784   0.00000   0.00001  -0.00002  -0.00002   0.40782
   D37        2.46513   0.00000   0.00000  -0.00001  -0.00001   2.46512
   D38        0.31954   0.00000   0.00000  -0.00002  -0.00002   0.31953
   D39       -1.69133   0.00000   0.00000  -0.00002  -0.00001  -1.69135
   D40        0.43237   0.00000   0.00000   0.00000   0.00000   0.43237
   D41       -1.71322   0.00000   0.00000  -0.00002  -0.00001  -1.71323
   D42        2.55910   0.00000   0.00000  -0.00002  -0.00001   2.55908
   D43        0.96674   0.00000   0.00000   0.00000   0.00000   0.96673
   D44       -3.10164   0.00000   0.00000  -0.00001  -0.00001  -3.10165
   D45       -1.05021   0.00000   0.00000   0.00000   0.00000  -1.05021
   D46       -1.08859   0.00000   0.00000   0.00000   0.00000  -1.08859
   D47        1.12621   0.00000   0.00000   0.00000   0.00000   1.12621
   D48       -3.10554   0.00000   0.00000   0.00000   0.00000  -3.10554
   D49        3.07712   0.00000   0.00000   0.00000   0.00000   3.07711
   D50       -0.99126   0.00000   0.00000   0.00000   0.00000  -0.99127
   D51        1.06017   0.00000   0.00000   0.00000   0.00000   1.06017
   D52       -0.98336   0.00000   0.00000   0.00000   0.00000  -0.98336
   D53        1.11127   0.00000   0.00000  -0.00001   0.00000   1.11127
   D54       -3.07165   0.00000   0.00000  -0.00001  -0.00001  -3.07166
   D55       -3.07208   0.00000   0.00000   0.00000   0.00000  -3.07208
   D56       -0.97745   0.00000   0.00000   0.00000   0.00000  -0.97745
   D57        1.12281   0.00000   0.00000  -0.00001  -0.00001   1.12280
   D58        1.19338   0.00000   0.00000   0.00000   0.00000   1.19338
   D59       -2.99518   0.00000   0.00000   0.00000   0.00000  -2.99518
   D60       -0.89492   0.00000   0.00000  -0.00001  -0.00001  -0.89492
   D61       -1.10217   0.00000   0.00000   0.00000   0.00000  -1.10217
   D62        2.03722   0.00000   0.00000   0.00000   0.00000   2.03722
   D63        1.02088   0.00000   0.00000   0.00000   0.00000   1.02088
   D64       -2.12292   0.00000   0.00000   0.00000   0.00001  -2.12291
   D65        3.01582   0.00000   0.00000   0.00000   0.00000   3.01583
   D66       -0.12798   0.00000   0.00000   0.00000   0.00000  -0.12797
   D67       -0.90804   0.00000   0.00000   0.00000   0.00000  -0.90804
   D68       -2.99192   0.00000   0.00000   0.00000   0.00000  -2.99192
   D69        1.22621   0.00000   0.00000   0.00000   0.00000   1.22621
   D70       -3.13194   0.00000   0.00000   0.00000   0.00000  -3.13194
   D71        1.06737   0.00000   0.00000   0.00000   0.00000   1.06736
   D72       -0.99769   0.00000   0.00000   0.00000   0.00000  -0.99769
   D73        1.08891   0.00000   0.00000   0.00000   0.00000   1.08891
   D74       -0.99496   0.00000   0.00000   0.00000   0.00000  -0.99497
   D75       -3.06002   0.00000   0.00000   0.00000   0.00000  -3.06002
   D76        3.05533   0.00000   0.00000  -0.00001  -0.00001   3.05532
   D77        0.97351   0.00000   0.00000  -0.00001  -0.00001   0.97350
   D78       -1.16392   0.00000   0.00000  -0.00001  -0.00001  -1.16392
   D79       -1.02053   0.00000   0.00000  -0.00001  -0.00001  -1.02053
   D80       -3.10234   0.00000   0.00000  -0.00001  -0.00001  -3.10235
   D81        1.04342   0.00000   0.00000  -0.00001  -0.00001   1.04341
   D82        1.03234   0.00000   0.00000  -0.00001  -0.00001   1.03234
   D83       -1.04947   0.00000   0.00000  -0.00001  -0.00001  -1.04948
   D84        3.09629   0.00000   0.00000  -0.00001  -0.00001   3.09628
   D85       -1.66350   0.00000   0.00000   0.00001   0.00002  -1.66348
   D86        1.33762   0.00000   0.00000  -0.00003  -0.00003   1.33759
   D87        0.93098   0.00000   0.00000  -0.00002  -0.00002   0.93096
   D88       -1.17240   0.00000   0.00000  -0.00003  -0.00003  -1.17244
   D89        3.12172   0.00000   0.00000  -0.00004  -0.00004   3.12167
   D90        2.68859   0.00000   0.00000  -0.00004  -0.00004   2.68855
   D91       -1.42460   0.00000   0.00000  -0.00004  -0.00004  -1.42464
   D92        0.52816   0.00000   0.00000  -0.00003  -0.00003   0.52813
   D93       -0.03188   0.00000  -0.00001  -0.00006  -0.00007  -0.03194
   D94       -2.30601   0.00000  -0.00001  -0.00010  -0.00011  -2.30612
   D95       -3.10943   0.00000  -0.00001  -0.00007  -0.00007  -3.10950
   D96        0.89963   0.00000  -0.00001  -0.00011  -0.00012   0.89951
   D97        0.60207   0.00000  -0.00002  -0.00001  -0.00003   0.60204
   D98       -1.52524   0.00000  -0.00002   0.00001  -0.00001  -1.52525
   D99       -1.73135   0.00000  -0.00003  -0.00008  -0.00011  -1.73145
   D100       2.42453   0.00000  -0.00002  -0.00006  -0.00008   2.42445
   D101       0.64092   0.00000  -0.00002   0.00005   0.00003   0.64095
   D102      -1.51576   0.00000  -0.00001   0.00006   0.00005  -1.51570
   D103      -2.56775   0.00000  -0.00002   0.00005   0.00004  -2.56771
   D104       1.55876   0.00000  -0.00001   0.00007   0.00006   1.55882
   D105      -1.93414   0.00000   0.00000  -0.00005  -0.00006  -1.93420
   D106       0.22686   0.00000   0.00000  -0.00005  -0.00005   0.22681
   D107       2.19849   0.00000   0.00000  -0.00005  -0.00005   2.19844
   D108       1.34826   0.00000   0.00000  -0.00001  -0.00001   1.34825
   D109      -2.77392   0.00000   0.00000  -0.00001  -0.00001  -2.77393
   D110      -0.80229   0.00000   0.00000   0.00000   0.00000  -0.80230
   D111      -0.04784   0.00000   0.00000   0.00000   0.00000  -0.04785
   D112       3.09593   0.00000   0.00000   0.00000  -0.00001   3.09592
   D113       3.11525   0.00000   0.00000   0.00000   0.00000   3.11526
   D114      -0.03643   0.00000   0.00000   0.00000   0.00000  -0.03643
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000225     0.001800     YES
 RMS     Displacement     0.000062     0.001200     YES
 Predicted change in Energy=-9.540300D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0857         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0867         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0847         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5247         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.5475         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0864         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.0863         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.0838         -DE/DX =    0.0                 !
 ! R10   R(6,9)                  1.0847         -DE/DX =    0.0                 !
 ! R11   R(10,12)                1.0848         -DE/DX =    0.0                 !
 ! R12   R(10,41)                1.5128         -DE/DX =    0.0                 !
 ! R13   R(10,42)                1.4783         -DE/DX =    0.0                 !
 ! R14   R(13,14)                1.5401         -DE/DX =    0.0                 !
 ! R15   R(13,24)                1.0843         -DE/DX =    0.0                 !
 ! R16   R(13,33)                1.4879         -DE/DX =    0.0                 !
 ! R17   R(13,34)                1.5168         -DE/DX =    0.0                 !
 ! R18   R(14,15)                1.5251         -DE/DX =    0.0                 !
 ! R19   R(14,19)                1.5255         -DE/DX =    0.0                 !
 ! R20   R(14,20)                1.0866         -DE/DX =    0.0                 !
 ! R21   R(15,16)                1.0852         -DE/DX =    0.0                 !
 ! R22   R(15,17)                1.0839         -DE/DX =    0.0                 !
 ! R23   R(15,18)                1.0869         -DE/DX =    0.0                 !
 ! R24   R(19,21)                1.0839         -DE/DX =    0.0                 !
 ! R25   R(19,22)                1.0856         -DE/DX =    0.0                 !
 ! R26   R(19,23)                1.0871         -DE/DX =    0.0                 !
 ! R27   R(25,26)                2.2906         -DE/DX =    0.0                 !
 ! R28   R(25,27)                2.0631         -DE/DX =    0.0                 !
 ! R29   R(25,28)                2.0641         -DE/DX =    0.0                 !
 ! R30   R(25,42)                2.0471         -DE/DX =    0.0                 !
 ! R31   R(26,39)                2.2276         -DE/DX =    0.0                 !
 ! R32   R(27,31)                0.9566         -DE/DX =    0.0                 !
 ! R33   R(27,32)                0.9558         -DE/DX =    0.0                 !
 ! R34   R(28,29)                0.9563         -DE/DX =    0.0                 !
 ! R35   R(28,30)                0.9564         -DE/DX =    0.0                 !
 ! R36   R(33,37)                1.0142         -DE/DX =    0.0                 !
 ! R37   R(33,38)                1.0137         -DE/DX =    0.0                 !
 ! R38   R(33,39)                1.0299         -DE/DX =    0.0                 !
 ! R39   R(34,35)                1.3083         -DE/DX =    0.0                 !
 ! R40   R(34,36)                1.2            -DE/DX =    0.0                 !
 ! R41   R(35,40)                0.9574         -DE/DX =    0.0                 !
 ! R42   R(41,43)                1.2076         -DE/DX =    0.0                 !
 ! R43   R(41,44)                1.3068         -DE/DX =    0.0                 !
 ! R44   R(42,45)                1.009          -DE/DX =    0.0                 !
 ! R45   R(42,46)                1.008          -DE/DX =    0.0                 !
 ! R46   R(44,47)                0.9605         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              113.561          -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.6369         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              109.5366         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.8637         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              106.9933         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.045          -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              109.7389         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             109.8237         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             108.9447         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             113.3188         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             108.2721         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            106.6076         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              111.4682         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              112.5967         -DE/DX =    0.0                 !
 ! A15   A(2,6,9)              108.9175         -DE/DX =    0.0                 !
 ! A16   A(7,6,8)              108.1902         -DE/DX =    0.0                 !
 ! A17   A(7,6,9)              107.9197         -DE/DX =    0.0                 !
 ! A18   A(8,6,9)              107.5727         -DE/DX =    0.0                 !
 ! A19   A(2,10,12)            108.6952         -DE/DX =    0.0                 !
 ! A20   A(2,10,41)            112.5661         -DE/DX =    0.0                 !
 ! A21   A(2,10,42)            110.8272         -DE/DX =    0.0                 !
 ! A22   A(12,10,41)           107.3204         -DE/DX =    0.0                 !
 ! A23   A(12,10,42)           110.0732         -DE/DX =    0.0                 !
 ! A24   A(41,10,42)           107.2889         -DE/DX =    0.0                 !
 ! A25   A(14,13,24)           109.5542         -DE/DX =    0.0                 !
 ! A26   A(14,13,33)           112.0791         -DE/DX =    0.0                 !
 ! A27   A(14,13,34)           113.1652         -DE/DX =    0.0                 !
 ! A28   A(24,13,33)           106.316          -DE/DX =    0.0                 !
 ! A29   A(24,13,34)           108.2671         -DE/DX =    0.0                 !
 ! A30   A(33,13,34)           107.1589         -DE/DX =    0.0                 !
 ! A31   A(13,14,15)           111.1903         -DE/DX =    0.0                 !
 ! A32   A(13,14,19)           112.9511         -DE/DX =    0.0                 !
 ! A33   A(13,14,20)           105.2141         -DE/DX =    0.0                 !
 ! A34   A(15,14,19)           111.996          -DE/DX =    0.0                 !
 ! A35   A(15,14,20)           107.0593         -DE/DX =    0.0                 !
 ! A36   A(19,14,20)           107.9684         -DE/DX =    0.0                 !
 ! A37   A(14,15,16)           111.6617         -DE/DX =    0.0                 !
 ! A38   A(14,15,17)           109.2826         -DE/DX =    0.0                 !
 ! A39   A(14,15,18)           112.24           -DE/DX =    0.0                 !
 ! A40   A(16,15,17)           107.9815         -DE/DX =    0.0                 !
 ! A41   A(16,15,18)           108.6482         -DE/DX =    0.0                 !
 ! A42   A(17,15,18)           106.8261         -DE/DX =    0.0                 !
 ! A43   A(14,19,21)           109.1859         -DE/DX =    0.0                 !
 ! A44   A(14,19,22)           112.4573         -DE/DX =    0.0                 !
 ! A45   A(14,19,23)           112.3054         -DE/DX =    0.0                 !
 ! A46   A(21,19,22)           107.5379         -DE/DX =    0.0                 !
 ! A47   A(21,19,23)           106.7933         -DE/DX =    0.0                 !
 ! A48   A(22,19,23)           108.2992         -DE/DX =    0.0                 !
 ! A49   A(26,25,27)            87.657          -DE/DX =    0.0                 !
 ! A50   A(26,25,28)            91.7191         -DE/DX =    0.0                 !
 ! A51   A(27,25,42)            90.8423         -DE/DX =    0.0                 !
 ! A52   A(28,25,42)            89.2525         -DE/DX =    0.0                 !
 ! A53   A(25,26,39)            93.8247         -DE/DX =    0.0                 !
 ! A54   A(25,27,31)           110.8722         -DE/DX =    0.0                 !
 ! A55   A(25,27,32)           124.9073         -DE/DX =    0.0                 !
 ! A56   A(31,27,32)           106.9603         -DE/DX =    0.0                 !
 ! A57   A(25,28,29)           114.4182         -DE/DX =    0.0                 !
 ! A58   A(25,28,30)           114.8583         -DE/DX =    0.0                 !
 ! A59   A(29,28,30)           106.4422         -DE/DX =    0.0                 !
 ! A60   A(13,33,37)           111.6704         -DE/DX =    0.0                 !
 ! A61   A(13,33,38)           110.7475         -DE/DX =    0.0                 !
 ! A62   A(13,33,39)           112.3228         -DE/DX =    0.0                 !
 ! A63   A(37,33,38)           107.6915         -DE/DX =    0.0                 !
 ! A64   A(37,33,39)           106.5609         -DE/DX =    0.0                 !
 ! A65   A(38,33,39)           107.5999         -DE/DX =    0.0                 !
 ! A66   A(13,34,35)           117.5126         -DE/DX =    0.0                 !
 ! A67   A(13,34,36)           121.8102         -DE/DX =    0.0                 !
 ! A68   A(35,34,36)           120.6771         -DE/DX =    0.0                 !
 ! A69   A(34,35,40)           114.1456         -DE/DX =    0.0                 !
 ! A70   A(10,41,43)           123.1799         -DE/DX =    0.0                 !
 ! A71   A(10,41,44)           113.7292         -DE/DX =    0.0                 !
 ! A72   A(43,41,44)           123.0882         -DE/DX =    0.0                 !
 ! A73   A(10,42,25)           115.5756         -DE/DX =    0.0                 !
 ! A74   A(10,42,45)           109.9558         -DE/DX =    0.0                 !
 ! A75   A(10,42,46)           110.0044         -DE/DX =    0.0                 !
 ! A76   A(25,42,45)           108.2767         -DE/DX =    0.0                 !
 ! A77   A(25,42,46)           107.4349         -DE/DX =    0.0                 !
 ! A78   A(45,42,46)           105.0414         -DE/DX =    0.0                 !
 ! A79   A(41,44,47)           110.1774         -DE/DX =    0.0                 !
 ! A80   L(26,25,42,28,-1)     180.9716         -DE/DX =    0.0                 !
 ! A81   L(27,25,28,42,-1)     180.0948         -DE/DX =    0.0                 !
 ! A82   L(26,39,33,1,-1)      174.7999         -DE/DX =    0.0                 !
 ! A83   L(26,25,42,28,-2)     183.843          -DE/DX =    0.0                 !
 ! A84   L(27,25,28,42,-2)     171.9323         -DE/DX =    0.0                 !
 ! A85   L(26,39,33,1,-2)      185.2101         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)           -178.1124         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)            56.6898         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           -59.7307         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)             60.4325         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           -64.7653         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           178.8142         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)            -58.5708         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           176.2314         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)            59.8109         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            -65.8905         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)            172.3056         -DE/DX =    0.0                 !
 ! D12   D(1,2,6,9)             53.0748         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,7)            57.2721         -DE/DX =    0.0                 !
 ! D14   D(10,2,6,8)           -64.5319         -DE/DX =    0.0                 !
 ! D15   D(10,2,6,9)           176.2374         -DE/DX =    0.0                 !
 ! D16   D(11,2,6,7)           175.3122         -DE/DX =    0.0                 !
 ! D17   D(11,2,6,8)            53.5083         -DE/DX =    0.0                 !
 ! D18   D(11,2,6,9)           -65.7224         -DE/DX =    0.0                 !
 ! D19   D(1,2,10,12)           52.0798         -DE/DX =    0.0                 !
 ! D20   D(1,2,10,41)          170.8291         -DE/DX =    0.0                 !
 ! D21   D(1,2,10,42)          -69.0109         -DE/DX =    0.0                 !
 ! D22   D(6,2,10,12)          -71.0361         -DE/DX =    0.0                 !
 ! D23   D(6,2,10,41)           47.7133         -DE/DX =    0.0                 !
 ! D24   D(6,2,10,42)          167.8732         -DE/DX =    0.0                 !
 ! D25   D(11,2,10,12)         169.9615         -DE/DX =    0.0                 !
 ! D26   D(11,2,10,41)         -71.2892         -DE/DX =    0.0                 !
 ! D27   D(11,2,10,42)          48.8708         -DE/DX =    0.0                 !
 ! D28   D(2,10,41,43)          97.5373         -DE/DX =    0.0                 !
 ! D29   D(2,10,41,44)         -83.0415         -DE/DX =    0.0                 !
 ! D30   D(12,10,41,43)       -142.9121         -DE/DX =    0.0                 !
 ! D31   D(12,10,41,44)         36.5092         -DE/DX =    0.0                 !
 ! D32   D(42,10,41,43)        -24.6438         -DE/DX =    0.0                 !
 ! D33   D(42,10,41,44)        154.7775         -DE/DX =    0.0                 !
 ! D34   D(2,10,42,25)         -98.4851         -DE/DX =    0.0                 !
 ! D35   D(2,10,42,45)         138.582          -DE/DX =    0.0                 !
 ! D36   D(2,10,42,46)          23.3674         -DE/DX =    0.0                 !
 ! D37   D(12,10,42,25)        141.2414         -DE/DX =    0.0                 !
 ! D38   D(12,10,42,45)         18.3085         -DE/DX =    0.0                 !
 ! D39   D(12,10,42,46)        -96.9061         -DE/DX =    0.0                 !
 ! D40   D(41,10,42,25)         24.7729         -DE/DX =    0.0                 !
 ! D41   D(41,10,42,45)        -98.16           -DE/DX =    0.0                 !
 ! D42   D(41,10,42,46)        146.6254         -DE/DX =    0.0                 !
 ! D43   D(24,13,14,15)         55.39           -DE/DX =    0.0                 !
 ! D44   D(24,13,14,19)       -177.7111         -DE/DX =    0.0                 !
 ! D45   D(24,13,14,20)        -60.1725         -DE/DX =    0.0                 !
 ! D46   D(33,13,14,15)        -62.3718         -DE/DX =    0.0                 !
 ! D47   D(33,13,14,19)         64.5271         -DE/DX =    0.0                 !
 ! D48   D(33,13,14,20)       -177.9343         -DE/DX =    0.0                 !
 ! D49   D(34,13,14,15)        176.3058         -DE/DX =    0.0                 !
 ! D50   D(34,13,14,19)        -56.7953         -DE/DX =    0.0                 !
 ! D51   D(34,13,14,20)         60.7433         -DE/DX =    0.0                 !
 ! D52   D(14,13,33,37)        -56.3422         -DE/DX =    0.0                 !
 ! D53   D(14,13,33,38)         63.6712         -DE/DX =    0.0                 !
 ! D54   D(14,13,33,39)       -175.9927         -DE/DX =    0.0                 !
 ! D55   D(24,13,33,37)       -176.0172         -DE/DX =    0.0                 !
 ! D56   D(24,13,33,38)        -56.0038         -DE/DX =    0.0                 !
 ! D57   D(24,13,33,39)         64.3323         -DE/DX =    0.0                 !
 ! D58   D(34,13,33,37)         68.3756         -DE/DX =    0.0                 !
 ! D59   D(34,13,33,38)       -171.611          -DE/DX =    0.0                 !
 ! D60   D(34,13,33,39)        -51.2749         -DE/DX =    0.0                 !
 ! D61   D(14,13,34,35)        -63.1495         -DE/DX =    0.0                 !
 ! D62   D(14,13,34,36)        116.7241         -DE/DX =    0.0                 !
 ! D63   D(24,13,34,35)         58.4921         -DE/DX =    0.0                 !
 ! D64   D(24,13,34,36)       -121.6343         -DE/DX =    0.0                 !
 ! D65   D(33,13,34,35)        172.794          -DE/DX =    0.0                 !
 ! D66   D(33,13,34,36)         -7.3324         -DE/DX =    0.0                 !
 ! D67   D(13,14,15,16)        -52.0269         -DE/DX =    0.0                 !
 ! D68   D(13,14,15,17)       -171.4242         -DE/DX =    0.0                 !
 ! D69   D(13,14,15,18)         70.2569         -DE/DX =    0.0                 !
 ! D70   D(19,14,15,16)       -179.4471         -DE/DX =    0.0                 !
 ! D71   D(19,14,15,17)         61.1556         -DE/DX =    0.0                 !
 ! D72   D(19,14,15,18)        -57.1633         -DE/DX =    0.0                 !
 ! D73   D(20,14,15,16)         62.3901         -DE/DX =    0.0                 !
 ! D74   D(20,14,15,17)        -57.0072         -DE/DX =    0.0                 !
 ! D75   D(20,14,15,18)       -175.326          -DE/DX =    0.0                 !
 ! D76   D(13,14,19,21)        175.0573         -DE/DX =    0.0                 !
 ! D77   D(13,14,19,22)         55.778          -DE/DX =    0.0                 !
 ! D78   D(13,14,19,23)        -66.6875         -DE/DX =    0.0                 !
 ! D79   D(15,14,19,21)        -58.4719         -DE/DX =    0.0                 !
 ! D80   D(15,14,19,22)       -177.7512         -DE/DX =    0.0                 !
 ! D81   D(15,14,19,23)         59.7833         -DE/DX =    0.0                 !
 ! D82   D(20,14,19,21)         59.1489         -DE/DX =    0.0                 !
 ! D83   D(20,14,19,22)        -60.1304         -DE/DX =    0.0                 !
 ! D84   D(20,14,19,23)        177.4041         -DE/DX =    0.0                 !
 ! D85   D(27,25,26,39)        -95.3115         -DE/DX =    0.0                 !
 ! D86   D(28,25,26,39)         76.64           -DE/DX =    0.0                 !
 ! D87   D(25,26,33,13)         53.3415         -DE/DX =    0.0                 !
 ! D88   D(25,26,33,37)        -67.1738         -DE/DX =    0.0                 !
 ! D89   D(25,26,33,38)        178.8613         -DE/DX =    0.0                 !
 ! D90   D(39,26,42,10)        154.0447         -DE/DX =    0.0                 !
 ! D91   D(39,26,42,45)        -81.6238         -DE/DX =    0.0                 !
 ! D92   D(39,26,42,46)         30.2613         -DE/DX =    0.0                 !
 ! D93   D(26,25,27,31)         -1.8264         -DE/DX =    0.0                 !
 ! D94   D(26,25,27,32)       -132.1245         -DE/DX =    0.0                 !
 ! D95   D(42,25,27,31)       -178.157          -DE/DX =    0.0                 !
 ! D96   D(42,25,27,32)         51.5449         -DE/DX =    0.0                 !
 ! D97   D(31,27,28,29)         34.4961         -DE/DX =    0.0                 !
 ! D98   D(31,27,28,30)        -87.3896         -DE/DX =    0.0                 !
 ! D99   D(32,27,28,29)        -99.1988         -DE/DX =    0.0                 !
 ! D100  D(32,27,28,30)        138.9155         -DE/DX =    0.0                 !
 ! D101  D(26,25,28,29)         36.722          -DE/DX =    0.0                 !
 ! D102  D(26,25,28,30)        -86.8464         -DE/DX =    0.0                 !
 ! D103  D(42,25,28,29)       -147.121          -DE/DX =    0.0                 !
 ! D104  D(42,25,28,30)         89.3106         -DE/DX =    0.0                 !
 ! D105  D(27,25,42,10)       -110.8182         -DE/DX =    0.0                 !
 ! D106  D(27,25,42,45)         12.9982         -DE/DX =    0.0                 !
 ! D107  D(27,25,42,46)        125.9642         -DE/DX =    0.0                 !
 ! D108  D(28,25,42,10)         77.2495         -DE/DX =    0.0                 !
 ! D109  D(28,25,42,45)       -158.9341         -DE/DX =    0.0                 !
 ! D110  D(28,25,42,46)        -45.968          -DE/DX =    0.0                 !
 ! D111  D(13,34,35,40)         -2.7413         -DE/DX =    0.0                 !
 ! D112  D(36,34,35,40)        177.3836         -DE/DX =    0.0                 !
 ! D113  D(10,41,44,47)        178.4909         -DE/DX =    0.0                 !
 ! D114  D(43,41,44,47)         -2.0872         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   29       0.000 Angstoms.
 Leave Link  103 at Thu Mar 25 01:02:27 2021, MaxMem=  4294967296 cpu:        71.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170569    3.173887   -0.068376
      2          6           0       -3.426187    1.740292   -0.528887
      3          1           0       -2.155822    3.343970    0.278184
      4          1           0       -3.847744    3.443775    0.737612
      5          1           0       -3.342122    3.856114   -0.893990
      6          6           0       -4.857186    1.610692   -1.038931
      7          1           0       -5.578635    1.753567   -0.239530
      8          1           0       -5.049382    0.648954   -1.500249
      9          1           0       -5.033918    2.374624   -1.788483
     10          6           0       -3.092164    0.753932    0.615795
     11          1           0       -2.750558    1.506863   -1.346948
     12          1           0       -3.619484    1.067890    1.510267
     13          6           0        3.670390   -0.039966    0.305672
     14          6           0        4.806054    0.989207    0.154496
     15          6           0        6.088242    0.326837   -0.338664
     16          1           0        6.357099   -0.529368    0.271523
     17          1           0        6.901915    1.041322   -0.289758
     18          1           0        6.013327    0.005718   -1.374366
     19          6           0        4.413622    2.185941   -0.706244
     20          1           0        5.000191    1.349545    1.161065
     21          1           0        5.221078    2.908983   -0.700384
     22          1           0        3.523329    2.686819   -0.338873
     23          1           0        4.246356    1.910326   -1.744421
     24          1           0        3.993521   -0.843834    0.957726
     25         29           0       -0.625036   -0.836379    0.005147
     26         17           0        0.638776   -2.521048   -0.895824
     27          8           0       -0.285126   -1.685162    1.854590
     28          8           0       -0.712549    0.150569   -1.805610
     29          1           0       -0.778977   -0.424728   -2.566599
     30          1           0        0.019036    0.742410   -1.976702
     31          1           0        0.234924   -2.483906    1.772647
     32          1           0       -0.959553   -1.857529    2.509598
     33          7           0        3.312734   -0.672916   -0.992533
     34          6           0        2.398367    0.555008    0.878908
     35          8           0        2.451574    1.039847    2.092835
     36          8           0        1.376249    0.587369    0.250949
     37          1           0        3.058500    0.019000   -1.689064
     38          1           0        4.092878   -1.206566   -1.358861
     39          1           0        2.510194   -1.312776   -0.907803
     40          1           0        3.300532    0.930102    2.521497
     41          6           0       -3.529332   -0.661352    0.308646
     42          7           0       -1.636500    0.718492    0.871068
     43          8           0       -2.782116   -1.503984   -0.127119
     44          8           0       -4.788933   -0.891118    0.570100
     45          1           0       -1.461560    0.695631    1.864478
     46          1           0       -1.209173    1.573006    0.549800
     47          1           0       -5.016683   -1.794134    0.335178
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527287   0.000000
     3  H    1.085699   2.199312   0.000000
     4  H    1.086749   2.164159   1.756028   0.000000
     5  H    1.084667   2.148736   1.744589   1.757214   0.000000
     6  C    2.496043   1.524696   3.469353   2.745045   2.712627
     7  H    2.800961   2.171850   3.809601   2.609137   3.138632
     8  H    3.457670   2.183879   4.335738   3.776636   3.683498
     9  H    2.658883   2.138635   3.673442   2.988520   2.420145
    10  C    2.516033   1.547506   2.774711   2.796605   3.459113
    11  H    2.142457   1.086364   2.523832   3.049727   2.464568
    12  H    2.669992   2.155837   2.973361   2.508770   3.692095
    13  C    7.567528   7.363913   6.737695   8.297311   8.111348
    14  C    8.273391   8.294632   7.350369   9.014052   8.701221
    15  C    9.690424   9.620728   8.800465  10.468882  10.084441
    16  H   10.227711  10.074954   9.352680  10.960927  10.708210
    17  H   10.298144  10.354488   9.363084  11.062660  10.640886
    18  H    9.802390   9.634729   8.978299  10.654643  10.128215
    19  C    7.674820   7.854468   6.742976   8.480392   7.935761
    20  H    8.461741   8.603050   7.481025   9.102256   8.949879
    21  H    8.419580   8.727568   7.454224   9.197682   8.617594
    22  H    6.717043   7.016252   5.750249   7.487624   6.986403
    23  H    7.708209   7.770093   6.865431   8.603860   7.879995
    24  H    8.277629   7.996236   7.470870   8.939657   8.906740
    25  Cu   4.750513   3.843290   4.460177   5.407594   5.496408
    26  Cl   6.901308   5.900642   6.602008   7.640424   7.517695
    27  O    5.969416   5.223118   5.592560   6.343964   6.899685
    28  O    4.266180   3.394270   4.077137   5.209859   4.634303
    29  H    4.991078   3.980868   4.918494   5.941420   5.262409
    30  H    4.441550   3.868010   4.072178   5.442138   4.707951
    31  H    6.855463   6.045216   6.474043   7.271649   7.752552
    32  H    6.070394   5.316106   5.784968   6.291693   7.064471
    33  N    7.595076   7.172977   6.903275   8.438779   8.050400
    34  C    6.226469   6.108372   5.373994   6.883229   6.855194
    35  O    6.390106   6.473957   5.461689   6.877275   7.100662
    36  O    5.240762   5.000077   4.480526   5.973776   5.853085
    37  H    7.168070   6.808819   6.489580   8.081711   7.504902
    38  H    8.579708   8.118447   7.901491   9.437921   9.007001
    39  H    7.287375   6.686211   6.698026   8.108979   7.808150
    40  H    7.322373   7.430343   6.374246   7.784513   8.021967
    41  C    3.870389   2.545583   4.234391   4.139742   4.678555
    42  N    3.043827   2.491370   2.741230   3.512062   3.983622
    43  O    4.694339   3.331902   4.905015   5.134554   5.443560
    44  O    4.421653   3.160565   4.995444   4.439053   5.174266
    45  H    3.577483   3.267915   3.164179   3.809986   4.597207
    46  H    2.606153   2.471174   2.026384   3.239924   3.441886
    47  H    5.315282   3.970951   5.881147   5.381827   6.019992
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086252   0.000000
     8  H    1.083833   1.757751   0.000000
     9  H    1.084737   1.755473   1.749645   0.000000
    10  C    2.566604   2.813074   2.884331   3.489642   0.000000
    11  H    2.131557   3.047171   2.458475   2.482276   2.129779
    12  H    2.885299   2.714814   3.359066   3.819676   1.084765
    13  C    8.789322   9.437079   8.931427   9.272578   6.816054
    14  C    9.756470  10.420233   9.999178  10.125195   7.915175
    15  C   11.042692  11.754208  11.202665  11.401660   9.239765
    16  H   11.491620  12.162841  11.603251  11.934490   9.542220
    17  H   11.796690  12.500957  12.018849  12.103221  10.039135
    18  H   10.993475  11.777793  11.082109  11.305964   9.350430
    19  C    9.294594  10.012491   9.619835   9.511196   7.754694
    20  H   10.103269  10.678785  10.419565  10.508756   8.132545
    21  H   10.167181  10.871116  10.546557  10.326395   8.688300
    22  H    8.478275   9.150222   8.887804   8.684774   6.957887
    23  H    9.135752   9.940810   9.384105   9.291985   7.794982
    24  H    9.399273   9.990299   9.489159   9.969693   7.271637
    25  Cu   4.998935   5.595161   4.903802   5.741593   2.998117
    26  Cl   6.877306   7.573588   6.539830   7.546118   5.189450
    27  O    6.335523   6.650671   6.277036   7.232210   3.919599
    28  O    4.460691   5.357331   4.376043   4.860138   3.448161
    29  H    4.807130   5.761678   4.530592   5.152316   4.107032
    30  H    5.040919   5.947615   5.091621   5.313369   4.049783
    31  H    7.113388   7.470107   6.960643   8.002978   4.784497
    32  H    6.309687   6.475618   6.252041   7.279084   3.867071
    33  N    8.483196   9.247230   8.481162   8.921190   6.756133
    34  C    7.578629   8.143709   7.819090   8.103384   5.500430
    35  O    7.971938   8.392471   8.326307   8.536911   5.744252
    36  O    6.447223   7.069016   6.660272   6.960158   4.486376
    37  H    8.100261   8.928043   8.134509   8.428883   6.609324
    38  H    9.388447  10.176122   9.329731   9.813659   7.705041
    39  H    7.927303   8.676300   7.832404   8.443111   6.162714
    40  H    8.926825   9.334932   9.272246   9.493451   6.673028
    41  C    2.956576   3.214338   2.701769   3.984831   1.512773
    42  N    3.849277   4.224362   4.156409   4.621518   1.478302
    43  O    3.852080   4.294740   3.414838   4.782713   2.397130
    44  O    2.975347   2.876367   2.593453   4.035840   2.363747
    45  H    4.560416   4.743035   4.918946   5.378186   2.054623
    46  H    3.979130   4.443854   4.450143   4.553990   2.054481
    47  H    3.675113   3.637617   3.055902   4.678544   3.205488
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.018510   0.000000
    13  C    6.808261   7.471322   0.000000
    14  C    7.721702   8.534283   1.540060   0.000000
    15  C    8.974045   9.909977   2.528977   1.525106   0.000000
    16  H    9.471806  10.179289   2.731132   2.173823   1.085218
    17  H    9.721348  10.674297   3.459259   2.143061   1.083948
    18  H    8.891562  10.111398   2.883396   2.182242   1.086927
    19  C    7.224758   8.407958   2.555589   1.525467   2.528979
    20  H    8.147944   8.631342   2.104948   1.086606   2.116358
    21  H    8.119788   9.296888   3.480386   2.142103   2.747780
    22  H    6.462985   7.553808   2.805784   2.184189   3.485440
    23  H    7.019798   8.554187   2.887604   2.183485   2.806445
    24  H    7.504658   7.868788   1.084339   2.159960   2.727445
    25  Cu   3.440464   3.854653   4.378958   5.731649   6.821977
    26  Cl   5.283480   6.066508   4.097566   5.548988   6.173942
    27  O    5.149488   4.337718   4.555428   5.996889   7.034083
    28  O    2.490660   4.504085   4.868672   5.916105   6.959437
    29  H    3.017570   5.188182   5.309882   6.371510   7.258598
    30  H    2.941365   5.050120   4.376498   5.245803   6.300090
    31  H    5.879729   5.247910   4.463999   5.964576   6.827829
    32  H    5.422155   4.078231   5.440330   6.847819   7.909201
    33  N    6.452950   7.572982   1.487912   2.511639   3.021671
    34  C    5.689630   6.072576   1.516785   2.551521   3.892265
    35  O    6.253990   6.099009   2.417739   3.050131   4.432372
    36  O    4.519876   5.174372   2.378997   3.454611   4.755880
    37  H    6.006325   7.478727   2.087310   2.719184   3.331319
    38  H    7.361757   8.537305   2.076084   2.760487   2.715438
    39  H    5.984874   7.006253   2.106804   3.420319   3.976768
    40  H    7.205082   6.994868   2.446980   2.805849   4.039280
    41  C    2.837011   2.107676   7.226487   8.498633   9.689853
    42  N    2.604275   2.112553   5.390549   6.487932   7.828696
    43  O    3.248719   3.161765   6.630648   7.992223   9.059796
    44  O    3.685154   2.467639   8.506147   9.786324  10.982814
    45  H    3.554274   2.218260   5.413676   6.503323   7.873332
    46  H    2.444973   2.643338   5.145038   6.056405   7.456177
    47  H    4.342977   3.394729   8.862461  10.211062  11.325720
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.754687   0.000000
    18  H    1.764496   1.743112   0.000000
    19  C    3.479372   2.770417   2.785465   0.000000
    20  H    2.482498   2.411730   3.043144   2.128489   0.000000
    21  H    3.749320   2.545974   3.083968   1.083885   2.438366
    22  H    4.329745   3.758313   3.802715   1.085570   2.493840
    23  H    3.804125   3.150112   2.624244   1.087085   3.053619
    24  H    2.481182   3.683584   3.200002   3.482071   2.421909
    25  Cu   6.993956   7.763228   6.832280   5.918494   6.144720
    26  Cl   6.166742   7.230817   5.958133   6.036651   6.183383
    27  O    6.925396   7.980319   7.277070   6.604661   6.133922
    28  O    7.399778   7.814813   6.741243   5.623965   6.547831
    29  H    7.680460   8.144287   6.909565   6.102426   7.102274
    30  H    6.844193   7.092894   6.069353   4.796899   5.918285
    31  H    6.599593   7.818537   7.035046   6.738984   6.146312
    32  H    7.765719   8.834161   8.196214   7.454013   6.900899
    33  N    3.299485   4.039149   2.810612   3.076846   3.402329
    34  C    4.149259   4.678058   4.294986   3.038735   2.735030
    35  O    4.586146   5.047998   5.077105   3.605275   2.731219
    36  O    5.104546   5.570585   4.947975   3.563326   3.813421
    37  H    3.876257   4.216046   2.971568   2.738235   3.696451
    38  H    2.871140   3.753221   2.271122   3.469566   3.702289
    39  H    4.099173   5.021053   3.772009   3.988068   4.191450
    40  H    4.066330   4.570064   4.836476   3.637914   2.217104
    41  C    9.887381  10.586222   9.712870   8.498682   8.804719
    42  N    8.112597   8.623008   8.004366   6.422251   6.672930
    43  O    9.199676  10.014264   9.010807   8.107378   8.388465
    44  O   11.155897  11.880640  11.012452   9.786950  10.059660
    45  H    8.072766   8.643376   8.175575   6.583875   6.532734
    46  H    7.857855   8.171738   7.636970   5.793891   6.243379
    47  H   11.444064  12.267165  11.305889  10.288645  10.531029
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.749971   0.000000
    23  H    1.742817   1.761044   0.000000
    24  H    4.282506   3.790483   3.866642   0.000000
    25  Cu   6.978721   5.453458   5.859678   4.715774   0.000000
    26  Cl   7.107807   5.979358   5.776835   4.183660   2.290650
    27  O    7.612643   6.199179   6.812836   4.451855   2.063107
    28  O    6.636136   5.150393   5.262245   5.547247   2.064114
    29  H    7.113160   5.757979   5.602001   5.947541   2.609030
    30  H    5.777912   4.329351   4.391835   5.188792   2.614408
    31  H    7.749895   6.481399   6.911630   4.181027   2.564748
    32  H    8.439420   6.990072   7.706808   5.288556   2.725237
    33  N    4.069045   3.429204   2.847827   2.072726   4.065479
    34  C    4.000382   2.700583   3.483361   2.123084   3.440985
    35  O    4.354985   3.126400   4.324755   2.685950   4.164636
    36  O    4.591038   3.060316   3.737543   3.065614   2.468323
    37  H    3.742491   3.025945   2.234095   2.936706   4.143725
    38  H    4.317889   4.064875   3.144396   2.346917   4.925066
    39  H    5.021470   4.164959   3.755339   2.429066   3.300014
    40  H    4.240871   3.364136   4.478111   2.464237   4.986236
    41  C    9.504478   7.833872   8.443336   7.553006   2.925351
    42  N    7.368452   5.653504   6.547461   5.843416   2.047072
    43  O    9.157184   7.574055   7.979510   6.893615   2.261899
    44  O   10.782171   9.095140   9.738662   8.791131   4.202406
    45  H    7.492335   5.802474   6.861482   5.740214   2.550282
    46  H    6.685501   4.942357   5.927903   5.751134   2.538307
    47  H   11.313860   9.667734  10.190762   9.081542   4.506970
                   26         27         28         29         30
    26  Cl   0.000000
    27  O    3.019450   0.000000
    28  O    3.129109   4.116997   0.000000
    29  H    3.032502   4.623797   0.956287   0.000000
    30  H    3.493212   4.545813   0.956433   1.531997   0.000000
    31  H    2.699114   0.956640   4.543356   4.908897   4.951095
    32  H    3.819923   0.955823   4.765971   5.277623   5.276760
    33  N    3.251922   4.698442   4.188332   4.391057   3.717551
    34  C    3.963326   3.629249   4.128923   4.788206   3.721672
    35  O    4.989819   3.869362   5.099055   5.855917   4.750457
    36  O    3.394291   3.239788   2.963664   3.688891   2.613138
    37  H    3.596684   5.161539   3.775143   3.961463   3.137578
    38  H    3.724660   5.451811   5.013336   5.079850   4.558117
    39  H    2.227615   3.947569   3.651507   3.789310   3.401793
    40  H    5.538363   4.487907   5.952843   6.660832   5.571107
    41  C    4.720417   3.736710   3.614354   3.985910   4.447951
    42  N    4.335136   2.927640   2.888048   3.722882   3.294110
    43  O    3.650729   3.192954   3.136556   3.335929   4.039021
    44  O    5.853685   4.750232   4.831772   5.112353   5.680773
    45  H    4.730507   2.655610   3.785188   4.621208   4.116918
    46  H    4.718689   3.629325   2.796054   3.726655   2.929436
    47  H    5.833350   4.970726   5.185596   5.315424   6.094038
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.536951   0.000000
    33  N    4.516506   5.649838   0.000000
    34  C    3.835917   4.444672   2.417883   0.000000
    35  O    4.175272   4.494916   3.632445   1.308250   0.000000
    36  O    3.612606   4.066324   2.623841   1.200043   2.180276
    37  H    5.120602   6.106952   1.014168   2.705099   3.963994
    38  H    5.130474   6.396545   1.013708   3.313929   4.433335
    39  H    3.705835   4.900462   1.029889   2.587172   3.813411
    40  H    4.649106   5.091105   3.862412   1.911203   0.957353
    41  C    4.431097   3.588703   6.964701   6.078021   6.469053
    42  N    3.817123   3.127126   5.468450   4.038185   4.278824
    43  O    3.697552   3.224749   6.211828   5.664710   6.228225
    44  O    5.405759   4.399972   8.253875   7.337842   7.646718
    45  H    3.604989   2.680823   5.729687   3.986246   3.934876
    46  H    4.476529   3.958748   5.279262   3.762842   4.008277
    47  H    5.488303   4.603523   8.508768   7.797248   8.178977
                   36         37         38         39         40
    36  O    0.000000
    37  H    2.629955   0.000000
    38  H    3.631772   1.637371   0.000000
    39  H    2.497817   1.638485   1.649129   0.000000
    40  H    2.995950   4.314802   4.500039   4.173157   0.000000
    41  C    5.062347   6.917604   7.821504   6.195157   7.353670
    42  N    3.078701   5.393198   6.442376   4.948283   5.209893
    43  O    4.669978   6.234737   6.990793   5.352996   7.066721
    44  O    6.348012   8.216711   9.094338   7.459172   8.518465
    45  H    3.266245   5.789338   6.697765   5.243478   4.812917
    46  H    2.783020   5.063643   6.283372   4.928086   4.963704
    47  H    6.822626   8.520187   9.284348   7.643989   9.020948
                   41         42         43         44         45
    41  C    0.000000
    42  N    2.408962   0.000000
    43  O    1.207581   2.692250   0.000000
    44  O    1.306808   3.552360   2.211117   0.000000
    45  H    2.921933   1.008955   3.247865   3.906993   0.000000
    46  H    3.230116   1.007977   3.521397   4.345918   1.600583
    47  H    1.869790   4.245716   2.300260   0.960467   4.601802
                   46         47
    46  H    0.000000
    47  H    5.087320   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.07D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.170783    3.173761   -0.068397
      2          6           0       -3.426342    1.740156   -0.528907
      3          1           0       -2.156043    3.343887    0.278163
      4          1           0       -3.847969    3.443622    0.737592
      5          1           0       -3.342364    3.855981   -0.894010
      6          6           0       -4.857335    1.610497   -1.038951
      7          1           0       -5.578790    1.753342   -0.239550
      8          1           0       -5.049492    0.648751   -1.500269
      9          1           0       -5.034099    2.374422   -1.788504
     10          6           0       -3.092279    0.753809    0.615775
     11          1           0       -2.750704    1.506755   -1.346968
     12          1           0       -3.619611    1.067747    1.510246
     13          6           0        3.670308   -0.039811    0.305652
     14          6           0        4.805930    0.989410    0.154475
     15          6           0        6.088145    0.327092   -0.338684
     16          1           0        6.357037   -0.529102    0.271502
     17          1           0        6.901789    1.041611   -0.289779
     18          1           0        6.013243    0.005970   -1.374387
     19          6           0        4.413449    2.186128   -0.706265
     20          1           0        5.000052    1.349755    1.161044
     21          1           0        5.220875    2.909203   -0.700405
     22          1           0        3.523135    2.686969   -0.338893
     23          1           0        4.246194    1.910505   -1.744442
     24          1           0        3.993472   -0.843665    0.957705
     25         29           0       -0.625085   -0.836400    0.005127
     26         17           0        0.638796   -2.521017   -0.895845
     27          8           0       -0.285140   -1.685168    1.854570
     28          8           0       -0.712639    0.150545   -1.805630
     29          1           0       -0.779043   -0.424755   -2.566620
     30          1           0        0.018922    0.742415   -1.976722
     31          1           0        0.234942   -2.483892    1.772627
     32          1           0       -0.959560   -1.857563    2.509577
     33          7           0        3.312678   -0.672775   -0.992554
     34          6           0        2.398260    0.555111    0.878887
     35          8           0        2.451448    1.039953    2.092815
     36          8           0        1.376141    0.587431    0.250928
     37          1           0        3.058415    0.019130   -1.689085
     38          1           0        4.092845   -1.206393   -1.358882
     39          1           0        2.510164   -1.312668   -0.907824
     40          1           0        3.300410    0.930243    2.521477
     41          6           0       -3.529388   -0.661492    0.308626
     42          7           0       -1.636613    0.718429    0.871047
     43          8           0       -2.782137   -1.504093   -0.127140
     44          8           0       -4.788980   -0.891310    0.570080
     45          1           0       -1.461672    0.695575    1.864457
     46          1           0       -1.209321    1.572962    0.549779
     47          1           0       -5.016692   -1.794335    0.335157
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4611706      0.1397975      0.1247977
 Leave Link  202 at Thu Mar 25 01:02:27 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39500-102.76902 -39.76787 -34.85145 -34.84138
 Alpha  occ. eigenvalues --  -34.81063 -19.77554 -19.76351 -19.74780 -19.74760
 Alpha  occ. eigenvalues --  -19.72211 -19.71726 -14.94156 -14.85964 -10.78634
 Alpha  occ. eigenvalues --  -10.76869 -10.69684 -10.66416 -10.63255 -10.61241
 Alpha  occ. eigenvalues --  -10.59048 -10.58916 -10.57964 -10.57617  -9.84593
 Alpha  occ. eigenvalues --   -7.49632  -7.49363  -7.49313  -4.79752  -3.25677
 Alpha  occ. eigenvalues --   -3.23725  -3.17643  -1.31700  -1.30877  -1.22698
 Alpha  occ. eigenvalues --   -1.22197  -1.22063  -1.21052  -1.16187  -1.08679
 Alpha  occ. eigenvalues --   -0.96797  -0.94087  -0.89152  -0.87554  -0.85828
 Alpha  occ. eigenvalues --   -0.81844  -0.80155  -0.77525  -0.74945  -0.72238
 Alpha  occ. eigenvalues --   -0.70577  -0.69527  -0.68739  -0.68365  -0.68135
 Alpha  occ. eigenvalues --   -0.66469  -0.64979  -0.64517  -0.63666  -0.62489
 Alpha  occ. eigenvalues --   -0.62305  -0.59421  -0.59167  -0.58826  -0.58057
 Alpha  occ. eigenvalues --   -0.57328  -0.57064  -0.56743  -0.55956  -0.55299
 Alpha  occ. eigenvalues --   -0.55179  -0.53315  -0.52581  -0.52326  -0.51694
 Alpha  occ. eigenvalues --   -0.51103  -0.50542  -0.48935  -0.47793  -0.47599
 Alpha  occ. eigenvalues --   -0.47287  -0.46958  -0.46178  -0.44908  -0.44686
 Alpha  occ. eigenvalues --   -0.44228  -0.43212  -0.42963  -0.42282  -0.42087
 Alpha  occ. eigenvalues --   -0.41938  -0.40737  -0.40553  -0.39617  -0.37789
 Alpha  occ. eigenvalues --   -0.36820  -0.36321
 Alpha virt. eigenvalues --   -0.01037  -0.00178   0.00645   0.00976   0.01313
 Alpha virt. eigenvalues --    0.01567   0.02016   0.02405   0.02862   0.03685
 Alpha virt. eigenvalues --    0.03874   0.03951   0.04288   0.04875   0.05116
 Alpha virt. eigenvalues --    0.05156   0.05737   0.06052   0.06765   0.06856
 Alpha virt. eigenvalues --    0.07185   0.07566   0.08087   0.08423   0.08489
 Alpha virt. eigenvalues --    0.08792   0.08972   0.09567   0.09863   0.10069
 Alpha virt. eigenvalues --    0.10299   0.10650   0.11036   0.11308   0.11676
 Alpha virt. eigenvalues --    0.12050   0.12415   0.12828   0.12870   0.13159
 Alpha virt. eigenvalues --    0.13404   0.13631   0.13858   0.13964   0.14273
 Alpha virt. eigenvalues --    0.14571   0.14719   0.14941   0.15083   0.15296
 Alpha virt. eigenvalues --    0.15612   0.15804   0.16257   0.16529   0.16574
 Alpha virt. eigenvalues --    0.16918   0.17006   0.17255   0.17303   0.17644
 Alpha virt. eigenvalues --    0.17693   0.17903   0.18114   0.18459   0.18664
 Alpha virt. eigenvalues --    0.18910   0.19166   0.19385   0.19629   0.20057
 Alpha virt. eigenvalues --    0.20370   0.20743   0.20935   0.21192   0.21356
 Alpha virt. eigenvalues --    0.21685   0.21911   0.22191   0.22308   0.22537
 Alpha virt. eigenvalues --    0.22790   0.23157   0.23862   0.24070   0.24309
 Alpha virt. eigenvalues --    0.24609   0.24683   0.25102   0.25242   0.25636
 Alpha virt. eigenvalues --    0.26380   0.26513   0.26751   0.27120   0.27554
 Alpha virt. eigenvalues --    0.27643   0.27848   0.28282   0.28702   0.28903
 Alpha virt. eigenvalues --    0.29134   0.29366   0.29892   0.30066   0.30251
 Alpha virt. eigenvalues --    0.30684   0.30869   0.31138   0.31690   0.32039
 Alpha virt. eigenvalues --    0.32401   0.32922   0.33242   0.33439   0.33729
 Alpha virt. eigenvalues --    0.34409   0.34663   0.34998   0.35698   0.35885
 Alpha virt. eigenvalues --    0.36111   0.36374   0.37393   0.37520   0.37728
 Alpha virt. eigenvalues --    0.37759   0.38214   0.38986   0.39169   0.39452
 Alpha virt. eigenvalues --    0.39603   0.40551   0.40772   0.40995   0.41248
 Alpha virt. eigenvalues --    0.41934   0.42214   0.42842   0.43375   0.44127
 Alpha virt. eigenvalues --    0.44512   0.44872   0.45031   0.45864   0.46112
 Alpha virt. eigenvalues --    0.46525   0.47902   0.48687   0.49159   0.50237
 Alpha virt. eigenvalues --    0.50489   0.50830   0.51309   0.51675   0.52320
 Alpha virt. eigenvalues --    0.52884   0.53775   0.54253   0.54363   0.54756
 Alpha virt. eigenvalues --    0.56236   0.56490   0.56924   0.57247   0.57837
 Alpha virt. eigenvalues --    0.58447   0.59046   0.59372   0.60051   0.60378
 Alpha virt. eigenvalues --    0.60733   0.61407   0.61878   0.62773   0.63323
 Alpha virt. eigenvalues --    0.63715   0.64543   0.65179   0.65843   0.66360
 Alpha virt. eigenvalues --    0.66851   0.68014   0.68524   0.69467   0.69947
 Alpha virt. eigenvalues --    0.70754   0.71491   0.72156   0.72452   0.73166
 Alpha virt. eigenvalues --    0.73793   0.74338   0.74831   0.75467   0.75756
 Alpha virt. eigenvalues --    0.76156   0.76537   0.76980   0.77365   0.78025
 Alpha virt. eigenvalues --    0.78556   0.79079   0.79490   0.79512   0.80248
 Alpha virt. eigenvalues --    0.80740   0.81310   0.81705   0.81974   0.82396
 Alpha virt. eigenvalues --    0.83294   0.84449   0.85480   0.86015   0.86971
 Alpha virt. eigenvalues --    0.87407   0.87989   0.88855   0.90221   0.90797
 Alpha virt. eigenvalues --    0.91377   0.93081   0.93603   0.97427   0.98379
 Alpha virt. eigenvalues --    0.98949   1.00461   1.00981   1.01730   1.03700
 Alpha virt. eigenvalues --    1.04757   1.05950   1.06510   1.07195   1.08333
 Alpha virt. eigenvalues --    1.09518   1.10500   1.11549   1.12681   1.12711
 Alpha virt. eigenvalues --    1.14286   1.14681   1.15811   1.16478   1.16854
 Alpha virt. eigenvalues --    1.19258   1.19738   1.20508   1.20807   1.21650
 Alpha virt. eigenvalues --    1.22928   1.23559   1.24591   1.25187   1.26275
 Alpha virt. eigenvalues --    1.26380   1.26831   1.27011   1.28521   1.29844
 Alpha virt. eigenvalues --    1.31350   1.31568   1.32664   1.34230   1.34684
 Alpha virt. eigenvalues --    1.35680   1.36600   1.37644   1.38746   1.40640
 Alpha virt. eigenvalues --    1.40707   1.42804   1.44394   1.46993   1.47556
 Alpha virt. eigenvalues --    1.48690   1.49650   1.50539   1.50978   1.51676
 Alpha virt. eigenvalues --    1.52397   1.53440   1.55009   1.55875   1.56001
 Alpha virt. eigenvalues --    1.56488   1.56640   1.57497   1.58552   1.59724
 Alpha virt. eigenvalues --    1.60288   1.60829   1.61812   1.62386   1.63097
 Alpha virt. eigenvalues --    1.64259   1.65480   1.66300   1.66582   1.67517
 Alpha virt. eigenvalues --    1.67644   1.68602   1.68802   1.69261   1.69945
 Alpha virt. eigenvalues --    1.70075   1.71082   1.71807   1.72259   1.73015
 Alpha virt. eigenvalues --    1.74441   1.75309   1.75593   1.76334   1.76641
 Alpha virt. eigenvalues --    1.77434   1.77980   1.78477   1.79722   1.80515
 Alpha virt. eigenvalues --    1.81034   1.83347   1.83600   1.83974   1.84604
 Alpha virt. eigenvalues --    1.85295   1.86243   1.87429   1.87742   1.88158
 Alpha virt. eigenvalues --    1.88298   1.89950   1.90959   1.91734   1.92188
 Alpha virt. eigenvalues --    1.92338   1.94909   1.95110   1.96716   1.97059
 Alpha virt. eigenvalues --    1.97886   1.98475   1.99655   2.00402   2.02812
 Alpha virt. eigenvalues --    2.04940   2.05061   2.05971   2.07820   2.07995
 Alpha virt. eigenvalues --    2.09341   2.09899   2.11592   2.12384   2.12802
 Alpha virt. eigenvalues --    2.13855   2.14633   2.15019   2.17493   2.17841
 Alpha virt. eigenvalues --    2.18469   2.20237   2.20676   2.21876   2.22921
 Alpha virt. eigenvalues --    2.24267   2.24631   2.24897   2.26587   2.27601
 Alpha virt. eigenvalues --    2.28207   2.28887   2.30263   2.30943   2.33604
 Alpha virt. eigenvalues --    2.33860   2.35040   2.35303   2.37182   2.38627
 Alpha virt. eigenvalues --    2.42473   2.43206   2.43855   2.45225   2.45946
 Alpha virt. eigenvalues --    2.46780   2.47671   2.49637   2.50794   2.52113
 Alpha virt. eigenvalues --    2.54147   2.57352   2.59254   2.60313   2.61211
 Alpha virt. eigenvalues --    2.61824   2.63349   2.63874   2.64176   2.64604
 Alpha virt. eigenvalues --    2.65592   2.66114   2.66583   2.67034   2.68207
 Alpha virt. eigenvalues --    2.69041   2.69324   2.70182   2.71037   2.71762
 Alpha virt. eigenvalues --    2.72041   2.73831   2.74472   2.75449   2.76774
 Alpha virt. eigenvalues --    2.77697   2.79153   2.79591   2.80035   2.81195
 Alpha virt. eigenvalues --    2.82378   2.83048   2.83635   2.84555   2.85387
 Alpha virt. eigenvalues --    2.86199   2.87374   2.88681   2.89749   2.90435
 Alpha virt. eigenvalues --    2.91478   2.92596   2.93397   2.95067   2.96190
 Alpha virt. eigenvalues --    2.96452   2.99304   3.00580   3.03348   3.04123
 Alpha virt. eigenvalues --    3.04628   3.04738   3.06681   3.08593   3.11008
 Alpha virt. eigenvalues --    3.11875   3.12032   3.12984   3.14011   3.15002
 Alpha virt. eigenvalues --    3.15631   3.17352   3.18737   3.19535   3.20757
 Alpha virt. eigenvalues --    3.21530   3.23235   3.23944   3.24853   3.26910
 Alpha virt. eigenvalues --    3.27219   3.28797   3.31496   3.32257   3.33918
 Alpha virt. eigenvalues --    3.34418   3.36399   3.37627   3.38354   3.41612
 Alpha virt. eigenvalues --    3.42091   3.44475   3.45279   3.50275   3.54098
 Alpha virt. eigenvalues --    3.60585   3.61293   3.67868   3.71290   3.74231
 Alpha virt. eigenvalues --    3.75170   3.82401   3.83102   3.84326   3.86520
 Alpha virt. eigenvalues --    3.92489   3.94776   3.94978   3.95251   3.97092
 Alpha virt. eigenvalues --    3.97235   3.97754   3.98265   3.98914   3.99603
 Alpha virt. eigenvalues --    3.99766   4.00940   4.03409   4.04641   4.06869
 Alpha virt. eigenvalues --    4.07745   4.11331   4.11906   4.15099   4.16714
 Alpha virt. eigenvalues --    4.17158   4.20535   4.22345   4.23358   4.28262
 Alpha virt. eigenvalues --    4.32113   4.42463   4.43492   4.45320   4.45665
 Alpha virt. eigenvalues --    4.49244   4.81980   4.84494   4.90602   4.95036
 Alpha virt. eigenvalues --    4.99366   5.19620   5.21631   5.24539   5.28325
 Alpha virt. eigenvalues --    5.29751   5.35062   5.44673   5.46345   5.61048
 Alpha virt. eigenvalues --    5.61661   5.64135   5.66691   5.83418   5.84669
 Alpha virt. eigenvalues --    5.85449   5.86419   6.12033   6.12877   7.62334
 Alpha virt. eigenvalues --    7.64263   7.65949   7.75385   7.81329  10.13059
 Alpha virt. eigenvalues --   10.16680  10.20346  10.30103  24.19495  24.22253
 Alpha virt. eigenvalues --   24.25278  24.26780  24.28138  24.28813  24.40138
 Alpha virt. eigenvalues --   24.41762  24.41826  24.42169  26.39145  26.45135
 Alpha virt. eigenvalues --   26.92524  32.92928  36.04698  36.11539  43.72090
 Alpha virt. eigenvalues --   43.75303  43.84474  50.47931  50.49407  50.51159
 Alpha virt. eigenvalues --   50.54531  50.61898  50.62604 185.46325 217.25553
 Alpha virt. eigenvalues --  982.25226
  Beta  occ. eigenvalues -- -325.39496-102.76843 -39.73795 -34.81248 -34.80892
  Beta  occ. eigenvalues --  -34.80269 -19.77554 -19.76351 -19.74615 -19.74590
  Beta  occ. eigenvalues --  -19.72211 -19.71726 -14.94157 -14.85757 -10.78635
  Beta  occ. eigenvalues --  -10.76865 -10.69684 -10.66423 -10.63255 -10.61241
  Beta  occ. eigenvalues --  -10.59048 -10.58916 -10.57963 -10.57618  -9.84534
  Beta  occ. eigenvalues --   -7.49431  -7.49330  -7.49280  -4.73079  -3.15553
  Beta  occ. eigenvalues --   -3.14693  -3.14202  -1.31701  -1.30876  -1.22680
  Beta  occ. eigenvalues --   -1.21875  -1.21732  -1.21043  -1.16188  -1.08348
  Beta  occ. eigenvalues --   -0.96797  -0.94023  -0.88684  -0.87547  -0.85793
  Beta  occ. eigenvalues --   -0.81844  -0.80147  -0.77524  -0.74908  -0.72237
  Beta  occ. eigenvalues --   -0.70576  -0.69475  -0.68725  -0.68183  -0.67989
  Beta  occ. eigenvalues --   -0.64983  -0.64543  -0.63511  -0.62361  -0.62170
  Beta  occ. eigenvalues --   -0.59409  -0.59068  -0.58882  -0.57277  -0.56935
  Beta  occ. eigenvalues --   -0.56612  -0.55692  -0.55271  -0.53611  -0.52962
  Beta  occ. eigenvalues --   -0.52747  -0.52505  -0.52088  -0.51690  -0.50693
  Beta  occ. eigenvalues --   -0.50020  -0.48897  -0.47589  -0.47371  -0.47155
  Beta  occ. eigenvalues --   -0.46707  -0.46124  -0.45199  -0.44781  -0.44522
  Beta  occ. eigenvalues --   -0.43239  -0.43025  -0.42739  -0.42128  -0.41687
  Beta  occ. eigenvalues --   -0.40853  -0.40717  -0.39980  -0.38994  -0.36641
  Beta  occ. eigenvalues --   -0.36162
  Beta virt. eigenvalues --   -0.05190  -0.00938  -0.00166   0.00653   0.00985
  Beta virt. eigenvalues --    0.01329   0.01572   0.02039   0.02415   0.02870
  Beta virt. eigenvalues --    0.03692   0.03934   0.03991   0.04297   0.04888
  Beta virt. eigenvalues --    0.05125   0.05175   0.05757   0.06055   0.06768
  Beta virt. eigenvalues --    0.06887   0.07209   0.07573   0.08095   0.08434
  Beta virt. eigenvalues --    0.08508   0.08796   0.08982   0.09581   0.09874
  Beta virt. eigenvalues --    0.10078   0.10305   0.10660   0.11055   0.11319
  Beta virt. eigenvalues --    0.11697   0.12077   0.12431   0.12859   0.12967
  Beta virt. eigenvalues --    0.13189   0.13422   0.13646   0.13880   0.13984
  Beta virt. eigenvalues --    0.14295   0.14586   0.14727   0.14963   0.15119
  Beta virt. eigenvalues --    0.15301   0.15619   0.15864   0.16268   0.16550
  Beta virt. eigenvalues --    0.16581   0.16924   0.17071   0.17269   0.17325
  Beta virt. eigenvalues --    0.17651   0.17713   0.17930   0.18155   0.18475
  Beta virt. eigenvalues --    0.18672   0.18915   0.19180   0.19391   0.19649
  Beta virt. eigenvalues --    0.20079   0.20389   0.20764   0.20964   0.21215
  Beta virt. eigenvalues --    0.21381   0.21703   0.21932   0.22214   0.22324
  Beta virt. eigenvalues --    0.22546   0.22809   0.23183   0.23870   0.24097
  Beta virt. eigenvalues --    0.24321   0.24629   0.24698   0.25131   0.25255
  Beta virt. eigenvalues --    0.25645   0.26396   0.26546   0.26787   0.27192
  Beta virt. eigenvalues --    0.27575   0.27658   0.27879   0.28328   0.28719
  Beta virt. eigenvalues --    0.28915   0.29167   0.29386   0.29922   0.30093
  Beta virt. eigenvalues --    0.30271   0.30696   0.30915   0.31184   0.31723
  Beta virt. eigenvalues --    0.32058   0.32408   0.32939   0.33345   0.33469
  Beta virt. eigenvalues --    0.33771   0.34436   0.34724   0.35035   0.35734
  Beta virt. eigenvalues --    0.35904   0.36149   0.36406   0.37423   0.37593
  Beta virt. eigenvalues --    0.37743   0.37806   0.38235   0.39041   0.39198
  Beta virt. eigenvalues --    0.39482   0.39655   0.40564   0.40815   0.41084
  Beta virt. eigenvalues --    0.41273   0.42014   0.42258   0.42965   0.43399
  Beta virt. eigenvalues --    0.44145   0.44530   0.44899   0.45057   0.45886
  Beta virt. eigenvalues --    0.46132   0.46538   0.47938   0.48735   0.49201
  Beta virt. eigenvalues --    0.50252   0.50514   0.50874   0.51339   0.51745
  Beta virt. eigenvalues --    0.52397   0.52981   0.53822   0.54285   0.54418
  Beta virt. eigenvalues --    0.54774   0.56253   0.56609   0.56942   0.57284
  Beta virt. eigenvalues --    0.57885   0.58469   0.59075   0.59442   0.60129
  Beta virt. eigenvalues --    0.60395   0.60775   0.61422   0.61951   0.62805
  Beta virt. eigenvalues --    0.63342   0.63737   0.64567   0.65231   0.65861
  Beta virt. eigenvalues --    0.66394   0.66866   0.68043   0.68551   0.69515
  Beta virt. eigenvalues --    0.69970   0.70764   0.71510   0.72164   0.72466
  Beta virt. eigenvalues --    0.73183   0.73820   0.74378   0.74861   0.75493
  Beta virt. eigenvalues --    0.75766   0.76197   0.76585   0.77018   0.77389
  Beta virt. eigenvalues --    0.78059   0.78583   0.79094   0.79504   0.79544
  Beta virt. eigenvalues --    0.80285   0.80767   0.81426   0.81732   0.81992
  Beta virt. eigenvalues --    0.82424   0.83425   0.84478   0.85538   0.86150
  Beta virt. eigenvalues --    0.87000   0.87426   0.88012   0.88900   0.90260
  Beta virt. eigenvalues --    0.90843   0.92103   0.93191   0.93875   0.97523
  Beta virt. eigenvalues --    0.98485   0.99060   1.00501   1.01034   1.01788
  Beta virt. eigenvalues --    1.03766   1.04838   1.06041   1.06662   1.07301
  Beta virt. eigenvalues --    1.08442   1.09589   1.10526   1.11598   1.12782
  Beta virt. eigenvalues --    1.12919   1.14366   1.14789   1.16001   1.16567
  Beta virt. eigenvalues --    1.16932   1.19304   1.19796   1.20580   1.20853
  Beta virt. eigenvalues --    1.21682   1.23102   1.23624   1.24706   1.25253
  Beta virt. eigenvalues --    1.26324   1.26435   1.26888   1.27084   1.28594
  Beta virt. eigenvalues --    1.29859   1.31393   1.31626   1.32732   1.34279
  Beta virt. eigenvalues --    1.34962   1.35696   1.36661   1.37683   1.38829
  Beta virt. eigenvalues --    1.40680   1.40745   1.42918   1.44464   1.47029
  Beta virt. eigenvalues --    1.47610   1.48717   1.49671   1.50567   1.51065
  Beta virt. eigenvalues --    1.51728   1.52413   1.53494   1.55248   1.55893
  Beta virt. eigenvalues --    1.56099   1.56497   1.56654   1.57508   1.58619
  Beta virt. eigenvalues --    1.59752   1.60308   1.60856   1.61853   1.62406
  Beta virt. eigenvalues --    1.63121   1.64307   1.65528   1.66356   1.66636
  Beta virt. eigenvalues --    1.67564   1.67701   1.68635   1.68836   1.69276
  Beta virt. eigenvalues --    1.69986   1.70120   1.71106   1.71848   1.72371
  Beta virt. eigenvalues --    1.73053   1.74488   1.75412   1.75659   1.76550
  Beta virt. eigenvalues --    1.76731   1.77525   1.78006   1.78609   1.79838
  Beta virt. eigenvalues --    1.80654   1.81073   1.83490   1.83638   1.84003
  Beta virt. eigenvalues --    1.84648   1.85440   1.86342   1.87459   1.87810
  Beta virt. eigenvalues --    1.88223   1.88630   1.89966   1.90986   1.92077
  Beta virt. eigenvalues --    1.92325   1.92463   1.95041   1.95236   1.96751
  Beta virt. eigenvalues --    1.97143   1.97919   1.98583   1.99967   2.00782
  Beta virt. eigenvalues --    2.02876   2.05048   2.05218   2.06100   2.07890
  Beta virt. eigenvalues --    2.08195   2.09474   2.10109   2.11758   2.12491
  Beta virt. eigenvalues --    2.12810   2.13919   2.14750   2.15079   2.17561
  Beta virt. eigenvalues --    2.17885   2.18544   2.20255   2.20799   2.21967
  Beta virt. eigenvalues --    2.22953   2.24486   2.25173   2.25399   2.26712
  Beta virt. eigenvalues --    2.27765   2.28590   2.29100   2.30773   2.31091
  Beta virt. eigenvalues --    2.33702   2.34735   2.35845   2.36585   2.37889
  Beta virt. eigenvalues --    2.38663   2.42502   2.43385   2.43939   2.45301
  Beta virt. eigenvalues --    2.45968   2.46904   2.48235   2.49724   2.50816
  Beta virt. eigenvalues --    2.52160   2.54292   2.57372   2.59346   2.60420
  Beta virt. eigenvalues --    2.61289   2.61832   2.63352   2.63883   2.64185
  Beta virt. eigenvalues --    2.64618   2.65671   2.66202   2.66709   2.67075
  Beta virt. eigenvalues --    2.68293   2.69123   2.69358   2.70335   2.71050
  Beta virt. eigenvalues --    2.71796   2.72126   2.73912   2.74573   2.75534
  Beta virt. eigenvalues --    2.76860   2.77733   2.79254   2.79608   2.80056
  Beta virt. eigenvalues --    2.81210   2.82382   2.83068   2.83643   2.84585
  Beta virt. eigenvalues --    2.85444   2.86230   2.87395   2.88687   2.89794
  Beta virt. eigenvalues --    2.90442   2.91512   2.92625   2.93430   2.95097
  Beta virt. eigenvalues --    2.96222   2.96483   2.99317   3.00593   3.03356
  Beta virt. eigenvalues --    3.04149   3.04633   3.04755   3.06747   3.08611
  Beta virt. eigenvalues --    3.11032   3.11912   3.12076   3.13023   3.14021
  Beta virt. eigenvalues --    3.15151   3.15668   3.17373   3.18828   3.19773
  Beta virt. eigenvalues --    3.20768   3.21720   3.23357   3.23986   3.24963
  Beta virt. eigenvalues --    3.27099   3.27324   3.29018   3.31501   3.32272
  Beta virt. eigenvalues --    3.33976   3.34443   3.36410   3.37710   3.38363
  Beta virt. eigenvalues --    3.41708   3.42295   3.44679   3.45286   3.50302
  Beta virt. eigenvalues --    3.54126   3.60615   3.61296   3.67874   3.71296
  Beta virt. eigenvalues --    3.74359   3.75201   3.82469   3.83391   3.84601
  Beta virt. eigenvalues --    3.86669   3.92503   3.94791   3.94992   3.95253
  Beta virt. eigenvalues --    3.97114   3.97719   3.98625   3.98887   3.99378
  Beta virt. eigenvalues --    3.99947   4.00701   4.01051   4.05113   4.06542
  Beta virt. eigenvalues --    4.07800   4.10969   4.11487   4.15324   4.16538
  Beta virt. eigenvalues --    4.17507   4.17744   4.21611   4.22530   4.23785
  Beta virt. eigenvalues --    4.28577   4.33571   4.42520   4.43496   4.45456
  Beta virt. eigenvalues --    4.45686   4.49509   4.81981   4.84494   4.90719
  Beta virt. eigenvalues --    4.95038   4.99471   5.19702   5.21632   5.24678
  Beta virt. eigenvalues --    5.28404   5.29948   5.35084   5.44678   5.46361
  Beta virt. eigenvalues --    5.61053   5.61664   5.64401   5.66946   5.83487
  Beta virt. eigenvalues --    5.84684   5.85520   5.86476   6.12043   6.12885
  Beta virt. eigenvalues --    7.64007   7.65875   7.68110   7.83104   7.86735
  Beta virt. eigenvalues --   10.15903  10.18724  10.22270  10.32566  24.19495
  Beta virt. eigenvalues --   24.22253  24.25277  24.26778  24.28139  24.28813
  Beta virt. eigenvalues --   24.40138  24.41762  24.41826  24.42169  26.39175
  Beta virt. eigenvalues --   26.45165  26.92662  32.95840  36.04697  36.11714
  Beta virt. eigenvalues --   43.74512  43.78028  43.86368  50.47933  50.49407
  Beta virt. eigenvalues --   50.51300  50.54669  50.61898  50.62603 185.47352
  Beta virt. eigenvalues --  217.25597 982.25419
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.672538  -0.998644   0.409736   0.340635   0.411222  -0.301598
     2  C   -0.998644  13.476293  -0.082481   0.074408  -0.026892  -0.967628
     3  H    0.409736  -0.082481   0.634672  -0.051201  -0.024346   0.062081
     4  H    0.340635   0.074408  -0.051201   0.519214  -0.028652  -0.023166
     5  H    0.411222  -0.026892  -0.024346  -0.028652   0.526216   0.006184
     6  C   -0.301598  -0.967628   0.062081  -0.023166   0.006184   6.629616
     7  H   -0.052683   0.076876  -0.004192   0.011928   0.000725   0.345423
     8  H    0.048163  -0.023865  -0.004958  -0.001128   0.003922   0.370633
     9  H    0.013151  -0.052062   0.005701  -0.001095   0.000180   0.440544
    10  C    0.580547 -10.744128  -0.071255   0.001194  -0.046374   0.142743
    11  H   -0.192058   0.461841  -0.013218   0.014403  -0.019822  -0.118635
    12  H   -0.115701  -0.145613  -0.006133   0.001603  -0.000811  -0.024744
    13  C   -0.004867  -0.000444  -0.004698  -0.000244   0.000315   0.001603
    14  C   -0.000443  -0.000183   0.003521  -0.000149   0.000005   0.000312
    15  C   -0.000132  -0.000669  -0.000372  -0.000002   0.000013   0.000014
    16  H   -0.000001   0.000026   0.000001   0.000000   0.000000  -0.000001
    17  H    0.000002  -0.000014  -0.000004   0.000000   0.000000   0.000000
    18  H   -0.000008  -0.000086  -0.000014   0.000000  -0.000002   0.000000
    19  C    0.000773   0.000965  -0.000233   0.000048  -0.000045  -0.000198
    20  H    0.000105   0.000104   0.000269  -0.000005  -0.000003   0.000011
    21  H    0.000004  -0.000024   0.000005  -0.000002   0.000001  -0.000003
    22  H   -0.000817  -0.002934  -0.002136   0.000106  -0.000039  -0.000008
    23  H    0.000141   0.000806   0.000402  -0.000012   0.000022   0.000000
    24  H   -0.000117   0.000235  -0.000257   0.000000   0.000005   0.000040
    25  Cu   0.237171   0.260122   0.011450  -0.006396   0.004872  -0.165795
    26  Cl   0.006120   0.054918   0.004736  -0.000174   0.000121  -0.006016
    27  O   -0.003573  -0.023059   0.000158   0.000061  -0.000091   0.003653
    28  O   -0.015311   0.102633   0.001193  -0.001780   0.002020   0.022038
    29  H    0.003727  -0.023611   0.000899   0.000129   0.000013  -0.002796
    30  H   -0.005530   0.013723   0.000506   0.000131  -0.000492   0.000905
    31  H    0.000519   0.000270   0.000330   0.000012   0.000025   0.000420
    32  H   -0.000306  -0.003560   0.000249   0.000001  -0.000043  -0.000875
    33  N    0.000668   0.001659   0.001126  -0.000023   0.000085   0.000276
    34  C   -0.002620  -0.012626   0.025828  -0.000861  -0.000642   0.008608
    35  O   -0.000785   0.002444   0.001313  -0.000048  -0.000002   0.000017
    36  O   -0.001834  -0.003589  -0.003067  -0.000073   0.000307   0.001965
    37  H   -0.000219   0.000449  -0.000156  -0.000015   0.000004  -0.000115
    38  H    0.000175   0.000959   0.000107   0.000001   0.000015  -0.000016
    39  H   -0.003114  -0.015538  -0.000016   0.000045  -0.000276   0.000737
    40  H   -0.000177  -0.000260  -0.000272   0.000003   0.000007  -0.000002
    41  C   -0.485609   2.732015   0.011336  -0.019187   0.006348   0.326144
    42  N   -0.016456   1.377728   0.011153   0.000843   0.011672   0.014142
    43  O    0.004909  -0.011629  -0.001647   0.000044   0.000262   0.020800
    44  O    0.007862  -0.087839   0.000029   0.000058   0.000659   0.028062
    45  H    0.023639  -0.112285   0.001441   0.003766  -0.000513   0.011441
    46  H   -0.003756   0.294530  -0.058300  -0.000596   0.002410  -0.073429
    47  H   -0.008504   0.049790   0.000249  -0.000214  -0.000077   0.002043
               7          8          9         10         11         12
     1  C   -0.052683   0.048163   0.013151   0.580547  -0.192058  -0.115701
     2  C    0.076876  -0.023865  -0.052062 -10.744128   0.461841  -0.145613
     3  H   -0.004192  -0.004958   0.005701  -0.071255  -0.013218  -0.006133
     4  H    0.011928  -0.001128  -0.001095   0.001194   0.014403   0.001603
     5  H    0.000725   0.003922   0.000180  -0.046374  -0.019822  -0.000811
     6  C    0.345423   0.370633   0.440544   0.142743  -0.118635  -0.024744
     7  H    0.513352  -0.042356  -0.031179   0.031138   0.015060   0.009357
     8  H   -0.042356   0.571132  -0.022973   0.023907  -0.025649  -0.003970
     9  H   -0.031179  -0.022973   0.529655  -0.084367  -0.020679  -0.004842
    10  C    0.031138   0.023907  -0.084367  27.574982   0.224661   1.018319
    11  H    0.015060  -0.025649  -0.020679   0.224661   0.572717   0.027303
    12  H    0.009357  -0.003970  -0.004842   1.018319   0.027303   0.457875
    13  C    0.000039  -0.000334  -0.000036   0.058273   0.004595   0.006265
    14  C    0.000002   0.000005  -0.000012   0.004075  -0.000211   0.000300
    15  C    0.000000  -0.000002  -0.000004   0.002299   0.000235   0.000158
    16  H    0.000000   0.000000   0.000000  -0.000042   0.000005  -0.000001
    17  H    0.000000   0.000000   0.000000   0.000024  -0.000002   0.000001
    18  H    0.000000  -0.000001   0.000000   0.000163   0.000022   0.000007
    19  C    0.000002  -0.000024   0.000019  -0.006872  -0.000075  -0.000439
    20  H   -0.000001   0.000000   0.000001  -0.000668  -0.000132  -0.000060
    21  H    0.000000  -0.000003   0.000000  -0.000051   0.000048   0.000002
    22  H    0.000010   0.000014  -0.000033   0.007646   0.000806   0.000327
    23  H   -0.000002   0.000010   0.000007  -0.001603  -0.000377  -0.000057
    24  H    0.000001  -0.000008   0.000000   0.000289   0.000266   0.000079
    25  Cu  -0.010320   0.012184   0.003567  -0.837053  -0.078260  -0.061910
    26  Cl  -0.000361   0.001977   0.000156  -0.135622  -0.016534  -0.004627
    27  O    0.000092   0.000412  -0.000100   0.081037   0.000518   0.004609
    28  O   -0.000591  -0.000051   0.001524  -0.069535  -0.034064   0.004011
    29  H   -0.000126   0.000616  -0.000175   0.043538   0.001047   0.000760
    30  H    0.000152   0.000555   0.000087  -0.018921   0.000124  -0.001044
    31  H    0.000009   0.000175  -0.000003   0.012772   0.000347   0.000276
    32  H    0.000038  -0.000172  -0.000014  -0.003283   0.000751   0.000918
    33  N   -0.000008   0.000101  -0.000024  -0.001179  -0.002811  -0.000317
    34  C    0.000060   0.000905  -0.000133   0.097408  -0.009578   0.001318
    35  O    0.000001  -0.000005   0.000005  -0.003787   0.000057  -0.000045
    36  O   -0.000010   0.000303  -0.000080   0.022849  -0.001563   0.001304
    37  H   -0.000001  -0.000043   0.000006  -0.001504   0.000689  -0.000013
    38  H   -0.000002   0.000022   0.000001  -0.001768  -0.000421  -0.000099
    39  H    0.000043  -0.000203  -0.000012   0.020960   0.005822   0.001460
    40  H    0.000000   0.000008  -0.000003   0.000542   0.000018   0.000097
    41  C   -0.023689  -0.085498   0.036153  -7.027650   0.009115  -0.204304
    42  N   -0.007898  -0.010863   0.013929  -3.505799  -0.040162  -0.249239
    43  O   -0.002789   0.004670   0.000084  -0.113482  -0.008478  -0.016329
    44  O   -0.006970  -0.003734   0.003412   0.045414  -0.004400  -0.021897
    45  H   -0.000433   0.000870  -0.000222   0.163323   0.000768  -0.008162
    46  H   -0.002233   0.001171   0.000557  -0.523903  -0.009085  -0.003403
    47  H    0.000106  -0.005023   0.000341  -0.167284   0.003001   0.005336
              13         14         15         16         17         18
     1  C   -0.004867  -0.000443  -0.000132  -0.000001   0.000002  -0.000008
     2  C   -0.000444  -0.000183  -0.000669   0.000026  -0.000014  -0.000086
     3  H   -0.004698   0.003521  -0.000372   0.000001  -0.000004  -0.000014
     4  H   -0.000244  -0.000149  -0.000002   0.000000   0.000000   0.000000
     5  H    0.000315   0.000005   0.000013   0.000000   0.000000  -0.000002
     6  C    0.001603   0.000312   0.000014  -0.000001   0.000000   0.000000
     7  H    0.000039   0.000002   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000334   0.000005  -0.000002   0.000000   0.000000  -0.000001
     9  H   -0.000036  -0.000012  -0.000004   0.000000   0.000000   0.000000
    10  C    0.058273   0.004075   0.002299  -0.000042   0.000024   0.000163
    11  H    0.004595  -0.000211   0.000235   0.000005  -0.000002   0.000022
    12  H    0.006265   0.000300   0.000158  -0.000001   0.000001   0.000007
    13  C   15.363808  -3.136688   1.094766  -0.048662   0.039576  -0.065344
    14  C   -3.136688   9.537368  -0.769560   0.033701  -0.078998   0.041682
    15  C    1.094766  -0.769560   6.769451   0.332951   0.433767   0.396782
    16  H   -0.048662   0.033701   0.332951   0.535662  -0.014301  -0.048541
    17  H    0.039576  -0.078998   0.433767  -0.014301   0.504331  -0.036600
    18  H   -0.065344   0.041682   0.396782  -0.048541  -0.036600   0.543939
    19  C   -0.138081  -0.669438  -0.637320   0.026684  -0.018771  -0.020904
    20  H   -0.072298   0.464802  -0.034107  -0.006650  -0.013618   0.009758
    21  H    0.025911  -0.114819   0.002680   0.001441  -0.009533   0.007817
    22  H    0.022255  -0.100912   0.029745  -0.002943   0.002150  -0.002607
    23  H   -0.034030   0.099853   0.005471  -0.003349   0.004683   0.005332
    24  H    0.616691  -0.115849  -0.023016   0.005163   0.001243  -0.006711
    25  Cu   0.597854  -0.106667  -0.006127   0.000530  -0.000459   0.003100
    26  Cl  -0.388501   0.038252  -0.007755   0.000303   0.000072  -0.002209
    27  O   -0.046846  -0.000088  -0.000595   0.000016  -0.000012  -0.000037
    28  O   -0.029458   0.003944   0.001032  -0.000061   0.000029  -0.000036
    29  H   -0.004757   0.000294   0.000806  -0.000043   0.000021   0.000042
    30  H   -0.000821   0.002293  -0.001717  -0.000027  -0.000071   0.000141
    31  H    0.001970   0.005373  -0.000124   0.000158   0.000006  -0.000131
    32  H    0.002872  -0.001377   0.000024  -0.000013  -0.000003   0.000020
    33  N   -0.858426  -0.091234   0.001396  -0.012453  -0.002045   0.020043
    34  C   -7.439908   1.014358  -0.907057   0.027702  -0.000903  -0.014375
    35  O    0.344754  -0.020524   0.012599  -0.000375   0.000027   0.000038
    36  O   -0.029777  -0.166393  -0.001941   0.000775   0.000078  -0.000824
    37  H    0.133310   0.020662   0.001376   0.004803   0.000658  -0.010819
    38  H   -0.097289   0.044444  -0.025287  -0.003685  -0.001493   0.002213
    39  H    0.100015  -0.126309   0.034085  -0.001832  -0.001468   0.015104
    40  H   -0.174725  -0.020527   0.021209  -0.000413  -0.000585   0.001514
    41  C    0.017734  -0.002330   0.000123  -0.000011  -0.000008   0.000063
    42  N   -0.032420  -0.013475  -0.004576   0.000053  -0.000070  -0.000065
    43  O    0.002935  -0.000061  -0.000015   0.000001  -0.000001   0.000007
    44  O    0.000032  -0.000006   0.000000   0.000000   0.000000   0.000000
    45  H   -0.019139   0.005134  -0.000477  -0.000032   0.000006  -0.000014
    46  H   -0.016483  -0.028371   0.002288   0.000069  -0.000006   0.000189
    47  H    0.000089  -0.000012   0.000002   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C    0.000773   0.000105   0.000004  -0.000817   0.000141  -0.000117
     2  C    0.000965   0.000104  -0.000024  -0.002934   0.000806   0.000235
     3  H   -0.000233   0.000269   0.000005  -0.002136   0.000402  -0.000257
     4  H    0.000048  -0.000005  -0.000002   0.000106  -0.000012   0.000000
     5  H   -0.000045  -0.000003   0.000001  -0.000039   0.000022   0.000005
     6  C   -0.000198   0.000011  -0.000003  -0.000008   0.000000   0.000040
     7  H    0.000002  -0.000001   0.000000   0.000010  -0.000002   0.000001
     8  H   -0.000024   0.000000  -0.000003   0.000014   0.000010  -0.000008
     9  H    0.000019   0.000001   0.000000  -0.000033   0.000007   0.000000
    10  C   -0.006872  -0.000668  -0.000051   0.007646  -0.001603   0.000289
    11  H   -0.000075  -0.000132   0.000048   0.000806  -0.000377   0.000266
    12  H   -0.000439  -0.000060   0.000002   0.000327  -0.000057   0.000079
    13  C   -0.138081  -0.072298   0.025911   0.022255  -0.034030   0.616691
    14  C   -0.669438   0.464802  -0.114819  -0.100912   0.099853  -0.115849
    15  C   -0.637320  -0.034107   0.002680   0.029745   0.005471  -0.023016
    16  H    0.026684  -0.006650   0.001441  -0.002943  -0.003349   0.005163
    17  H   -0.018771  -0.013618  -0.009533   0.002150   0.004683   0.001243
    18  H   -0.020904   0.009758   0.007817  -0.002607   0.005332  -0.006711
    19  C    6.466179  -0.063307   0.461547   0.409022   0.275884   0.022068
    20  H   -0.063307   0.505908  -0.009053  -0.011932   0.014689  -0.012103
    21  H    0.461547  -0.009053   0.485658  -0.014976  -0.034935  -0.000287
    22  H    0.409022  -0.011932  -0.014976   0.555412  -0.052793  -0.000134
    23  H    0.275884   0.014689  -0.034935  -0.052793   0.555010  -0.003000
    24  H    0.022068  -0.012103  -0.000287  -0.000134  -0.003000   0.403538
    25  Cu   0.075421  -0.003977   0.005019  -0.000638  -0.015220   0.063248
    26  Cl  -0.019207   0.001854  -0.001557  -0.001862   0.005888  -0.034248
    27  O   -0.000152   0.000001  -0.000059   0.000406   0.000152  -0.002804
    28  O   -0.004872   0.000083  -0.000313   0.000033   0.000985  -0.001559
    29  H   -0.001890   0.000005  -0.000082   0.000339   0.000079  -0.000321
    30  H    0.000451   0.000407  -0.000293  -0.000927   0.001737  -0.000464
    31  H   -0.000617  -0.000038   0.000001  -0.000054   0.000175  -0.002361
    32  H    0.000100   0.000044  -0.000003  -0.000012   0.000005   0.000168
    33  N    0.037304   0.035863  -0.001104  -0.010665   0.036102  -0.081405
    34  C    0.337385  -0.026641  -0.010159  -0.040813  -0.000872  -0.218032
    35  O   -0.029823   0.010263  -0.000543  -0.000859   0.000340   0.008623
    36  O    0.089446  -0.003326   0.000511   0.006739  -0.005933  -0.002924
    37  H    0.014084  -0.006369   0.002245   0.003827  -0.019218   0.011667
    38  H    0.012007   0.002828  -0.001701  -0.000452   0.004587  -0.007175
    39  H    0.013492  -0.002143   0.000739   0.008109  -0.002650   0.020199
    40  H   -0.018657   0.003051   0.000590   0.002791   0.000229  -0.016273
    41  C    0.001119  -0.000161   0.000056   0.000426  -0.000295   0.001695
    42  N    0.012350   0.000480   0.000116  -0.003046   0.000179   0.004589
    43  O    0.000056  -0.000019   0.000006   0.000007  -0.000016   0.000412
    44  O    0.000001   0.000001   0.000000  -0.000007   0.000002  -0.000008
    45  H   -0.000538   0.000151   0.000023  -0.000005   0.000095  -0.000355
    46  H    0.006331  -0.001613   0.000313   0.005017  -0.001517   0.001171
    47  H    0.000001   0.000000   0.000000   0.000004  -0.000001   0.000002
              25         26         27         28         29         30
     1  C    0.237171   0.006120  -0.003573  -0.015311   0.003727  -0.005530
     2  C    0.260122   0.054918  -0.023059   0.102633  -0.023611   0.013723
     3  H    0.011450   0.004736   0.000158   0.001193   0.000899   0.000506
     4  H   -0.006396  -0.000174   0.000061  -0.001780   0.000129   0.000131
     5  H    0.004872   0.000121  -0.000091   0.002020   0.000013  -0.000492
     6  C   -0.165795  -0.006016   0.003653   0.022038  -0.002796   0.000905
     7  H   -0.010320  -0.000361   0.000092  -0.000591  -0.000126   0.000152
     8  H    0.012184   0.001977   0.000412  -0.000051   0.000616   0.000555
     9  H    0.003567   0.000156  -0.000100   0.001524  -0.000175   0.000087
    10  C   -0.837053  -0.135622   0.081037  -0.069535   0.043538  -0.018921
    11  H   -0.078260  -0.016534   0.000518  -0.034064   0.001047   0.000124
    12  H   -0.061910  -0.004627   0.004609   0.004011   0.000760  -0.001044
    13  C    0.597854  -0.388501  -0.046846  -0.029458  -0.004757  -0.000821
    14  C   -0.106667   0.038252  -0.000088   0.003944   0.000294   0.002293
    15  C   -0.006127  -0.007755  -0.000595   0.001032   0.000806  -0.001717
    16  H    0.000530   0.000303   0.000016  -0.000061  -0.000043  -0.000027
    17  H   -0.000459   0.000072  -0.000012   0.000029   0.000021  -0.000071
    18  H    0.003100  -0.002209  -0.000037  -0.000036   0.000042   0.000141
    19  C    0.075421  -0.019207  -0.000152  -0.004872  -0.001890   0.000451
    20  H   -0.003977   0.001854   0.000001   0.000083   0.000005   0.000407
    21  H    0.005019  -0.001557  -0.000059  -0.000313  -0.000082  -0.000293
    22  H   -0.000638  -0.001862   0.000406   0.000033   0.000339  -0.000927
    23  H   -0.015220   0.005888   0.000152   0.000985   0.000079   0.001737
    24  H    0.063248  -0.034248  -0.002804  -0.001559  -0.000321  -0.000464
    25  Cu  31.654508  -1.183859  -0.007680  -0.018508  -0.004149  -0.023725
    26  Cl  -1.183859  19.061188   0.060714   0.018731   0.042192   0.009272
    27  O   -0.007680   0.060714   7.671252   0.020057   0.001253   0.001069
    28  O   -0.018508   0.018731   0.020057   7.694632   0.319707   0.326106
    29  H   -0.004149   0.042192   0.001253   0.319707   0.367267  -0.035287
    30  H   -0.023725   0.009272   0.001069   0.326106  -0.035287   0.374822
    31  H   -0.022596   0.034300   0.327215   0.002475  -0.000652   0.000509
    32  H    0.036165   0.012006   0.300763  -0.000308   0.000067  -0.000183
    33  N   -0.358575   0.085490   0.013490   0.039344   0.005873   0.000572
    34  C   -1.263399   0.705593   0.100913   0.080875   0.015868  -0.001048
    35  O    0.022536  -0.010177   0.001562  -0.001710  -0.000348   0.001040
    36  O    0.186505  -0.003408  -0.021062  -0.012528  -0.001269   0.001091
    37  H    0.082171  -0.033359  -0.001801  -0.009584  -0.000832  -0.006444
    38  H   -0.050935   0.029781   0.001188   0.002188   0.000047   0.001790
    39  H    0.196841  -0.014753  -0.002521  -0.007708   0.002299   0.001629
    40  H   -0.011056   0.004902   0.000760   0.000509   0.000127  -0.000067
    41  C   -0.614347  -0.160101   0.017648   0.073486  -0.019133   0.005698
    42  N   -0.253192  -0.150412  -0.089020  -0.126367  -0.014071   0.027000
    43  O    0.066843  -0.075579  -0.033355  -0.012706  -0.005325   0.001380
    44  O    0.025099   0.003140  -0.000804  -0.000159   0.000244   0.000017
    45  H   -0.015906   0.003437   0.005554  -0.000663   0.000789   0.000552
    46  H    0.103991  -0.038916   0.003272   0.018466  -0.002433  -0.009787
    47  H   -0.008610  -0.000397   0.000810   0.000955   0.000083  -0.000014
              31         32         33         34         35         36
     1  C    0.000519  -0.000306   0.000668  -0.002620  -0.000785  -0.001834
     2  C    0.000270  -0.003560   0.001659  -0.012626   0.002444  -0.003589
     3  H    0.000330   0.000249   0.001126   0.025828   0.001313  -0.003067
     4  H    0.000012   0.000001  -0.000023  -0.000861  -0.000048  -0.000073
     5  H    0.000025  -0.000043   0.000085  -0.000642  -0.000002   0.000307
     6  C    0.000420  -0.000875   0.000276   0.008608   0.000017   0.001965
     7  H    0.000009   0.000038  -0.000008   0.000060   0.000001  -0.000010
     8  H    0.000175  -0.000172   0.000101   0.000905  -0.000005   0.000303
     9  H   -0.000003  -0.000014  -0.000024  -0.000133   0.000005  -0.000080
    10  C    0.012772  -0.003283  -0.001179   0.097408  -0.003787   0.022849
    11  H    0.000347   0.000751  -0.002811  -0.009578   0.000057  -0.001563
    12  H    0.000276   0.000918  -0.000317   0.001318  -0.000045   0.001304
    13  C    0.001970   0.002872  -0.858426  -7.439908   0.344754  -0.029777
    14  C    0.005373  -0.001377  -0.091234   1.014358  -0.020524  -0.166393
    15  C   -0.000124   0.000024   0.001396  -0.907057   0.012599  -0.001941
    16  H    0.000158  -0.000013  -0.012453   0.027702  -0.000375   0.000775
    17  H    0.000006  -0.000003  -0.002045  -0.000903   0.000027   0.000078
    18  H   -0.000131   0.000020   0.020043  -0.014375   0.000038  -0.000824
    19  C   -0.000617   0.000100   0.037304   0.337385  -0.029823   0.089446
    20  H   -0.000038   0.000044   0.035863  -0.026641   0.010263  -0.003326
    21  H    0.000001  -0.000003  -0.001104  -0.010159  -0.000543   0.000511
    22  H   -0.000054  -0.000012  -0.010665  -0.040813  -0.000859   0.006739
    23  H    0.000175   0.000005   0.036102  -0.000872   0.000340  -0.005933
    24  H   -0.002361   0.000168  -0.081405  -0.218032   0.008623  -0.002924
    25  Cu  -0.022596   0.036165  -0.358575  -1.263399   0.022536   0.186505
    26  Cl   0.034300   0.012006   0.085490   0.705593  -0.010177  -0.003408
    27  O    0.327215   0.300763   0.013490   0.100913   0.001562  -0.021062
    28  O    0.002475  -0.000308   0.039344   0.080875  -0.001710  -0.012528
    29  H   -0.000652   0.000067   0.005873   0.015868  -0.000348  -0.001269
    30  H    0.000509  -0.000183   0.000572  -0.001048   0.001040   0.001091
    31  H    0.392722  -0.038415   0.006672   0.015803  -0.001041   0.001463
    32  H   -0.038415   0.373906  -0.001165  -0.008439   0.000200   0.000320
    33  N    0.006672  -0.001165   7.327924   0.683357  -0.012747  -0.040030
    34  C    0.015803  -0.008439   0.683357  13.689958  -0.064485   0.125403
    35  O   -0.001041   0.000200  -0.012747  -0.064485   7.707003  -0.116383
    36  O    0.001463   0.000320  -0.040030   0.125403  -0.116383   8.226930
    37  H   -0.000908   0.000053   0.172117  -0.097808  -0.004773  -0.007036
    38  H    0.001661  -0.000271   0.379466   0.080261   0.003577   0.002594
    39  H   -0.013697   0.004355  -0.119421  -0.203989   0.002986   0.025408
    40  H    0.000346  -0.000044   0.003051   0.241926   0.196214   0.017724
    41  C   -0.004206  -0.016555  -0.011538  -0.070278   0.002778  -0.010544
    42  N   -0.008491  -0.005018  -0.020322  -0.034380   0.016436  -0.086470
    43  O   -0.002779  -0.002494  -0.003128  -0.010548   0.000180   0.000204
    44  O    0.000056   0.001010   0.000013   0.000082  -0.000007   0.000108
    45  H    0.005317  -0.008657   0.003191   0.022431  -0.000279  -0.001478
    46  H   -0.004648  -0.001652  -0.009660  -0.131061  -0.016309   0.040810
    47  H    0.000023   0.000193  -0.000013   0.000051   0.000000   0.000101
              37         38         39         40         41         42
     1  C   -0.000219   0.000175  -0.003114  -0.000177  -0.485609  -0.016456
     2  C    0.000449   0.000959  -0.015538  -0.000260   2.732015   1.377728
     3  H   -0.000156   0.000107  -0.000016  -0.000272   0.011336   0.011153
     4  H   -0.000015   0.000001   0.000045   0.000003  -0.019187   0.000843
     5  H    0.000004   0.000015  -0.000276   0.000007   0.006348   0.011672
     6  C   -0.000115  -0.000016   0.000737  -0.000002   0.326144   0.014142
     7  H   -0.000001  -0.000002   0.000043   0.000000  -0.023689  -0.007898
     8  H   -0.000043   0.000022  -0.000203   0.000008  -0.085498  -0.010863
     9  H    0.000006   0.000001  -0.000012  -0.000003   0.036153   0.013929
    10  C   -0.001504  -0.001768   0.020960   0.000542  -7.027650  -3.505799
    11  H    0.000689  -0.000421   0.005822   0.000018   0.009115  -0.040162
    12  H   -0.000013  -0.000099   0.001460   0.000097  -0.204304  -0.249239
    13  C    0.133310  -0.097289   0.100015  -0.174725   0.017734  -0.032420
    14  C    0.020662   0.044444  -0.126309  -0.020527  -0.002330  -0.013475
    15  C    0.001376  -0.025287   0.034085   0.021209   0.000123  -0.004576
    16  H    0.004803  -0.003685  -0.001832  -0.000413  -0.000011   0.000053
    17  H    0.000658  -0.001493  -0.001468  -0.000585  -0.000008  -0.000070
    18  H   -0.010819   0.002213   0.015104   0.001514   0.000063  -0.000065
    19  C    0.014084   0.012007   0.013492  -0.018657   0.001119   0.012350
    20  H   -0.006369   0.002828  -0.002143   0.003051  -0.000161   0.000480
    21  H    0.002245  -0.001701   0.000739   0.000590   0.000056   0.000116
    22  H    0.003827  -0.000452   0.008109   0.002791   0.000426  -0.003046
    23  H   -0.019218   0.004587  -0.002650   0.000229  -0.000295   0.000179
    24  H    0.011667  -0.007175   0.020199  -0.016273   0.001695   0.004589
    25  Cu   0.082171  -0.050935   0.196841  -0.011056  -0.614347  -0.253192
    26  Cl  -0.033359   0.029781  -0.014753   0.004902  -0.160101  -0.150412
    27  O   -0.001801   0.001188  -0.002521   0.000760   0.017648  -0.089020
    28  O   -0.009584   0.002188  -0.007708   0.000509   0.073486  -0.126367
    29  H   -0.000832   0.000047   0.002299   0.000127  -0.019133  -0.014071
    30  H   -0.006444   0.001790   0.001629  -0.000067   0.005698   0.027000
    31  H   -0.000908   0.001661  -0.013697   0.000346  -0.004206  -0.008491
    32  H    0.000053  -0.000271   0.004355  -0.000044  -0.016555  -0.005018
    33  N    0.172117   0.379466  -0.119421   0.003051  -0.011538  -0.020322
    34  C   -0.097808   0.080261  -0.203989   0.241926  -0.070278  -0.034380
    35  O   -0.004773   0.003577   0.002986   0.196214   0.002778   0.016436
    36  O   -0.007036   0.002594   0.025408   0.017724  -0.010544  -0.086470
    37  H    0.366924  -0.037231   0.034758  -0.000417   0.000696   0.002245
    38  H   -0.037231   0.352874  -0.070155  -0.001452  -0.001439  -0.000439
    39  H    0.034758  -0.070155   0.827840   0.005317   0.026622   0.004639
    40  H   -0.000417  -0.001452   0.005317   0.434886  -0.000215  -0.004209
    41  C    0.000696  -0.001439   0.026622  -0.000215   9.386957   0.992882
    42  N    0.002245  -0.000439   0.004639  -0.004209   0.992882   8.053786
    43  O    0.000320  -0.000378   0.005125  -0.000034   0.447821   0.079441
    44  O   -0.000005   0.000002  -0.000137  -0.000001   0.230264  -0.009635
    45  H   -0.000266   0.000353  -0.001621   0.000015  -0.062542   0.291613
    46  H    0.002466  -0.001991   0.009968   0.005388   0.162285   0.336633
    47  H   -0.000006  -0.000009   0.000252   0.000001   0.132736   0.001968
              43         44         45         46         47
     1  C    0.004909   0.007862   0.023639  -0.003756  -0.008504
     2  C   -0.011629  -0.087839  -0.112285   0.294530   0.049790
     3  H   -0.001647   0.000029   0.001441  -0.058300   0.000249
     4  H    0.000044   0.000058   0.003766  -0.000596  -0.000214
     5  H    0.000262   0.000659  -0.000513   0.002410  -0.000077
     6  C    0.020800   0.028062   0.011441  -0.073429   0.002043
     7  H   -0.002789  -0.006970  -0.000433  -0.002233   0.000106
     8  H    0.004670  -0.003734   0.000870   0.001171  -0.005023
     9  H    0.000084   0.003412  -0.000222   0.000557   0.000341
    10  C   -0.113482   0.045414   0.163323  -0.523903  -0.167284
    11  H   -0.008478  -0.004400   0.000768  -0.009085   0.003001
    12  H   -0.016329  -0.021897  -0.008162  -0.003403   0.005336
    13  C    0.002935   0.000032  -0.019139  -0.016483   0.000089
    14  C   -0.000061  -0.000006   0.005134  -0.028371  -0.000012
    15  C   -0.000015   0.000000  -0.000477   0.002288   0.000002
    16  H    0.000001   0.000000  -0.000032   0.000069   0.000000
    17  H   -0.000001   0.000000   0.000006  -0.000006   0.000000
    18  H    0.000007   0.000000  -0.000014   0.000189   0.000000
    19  C    0.000056   0.000001  -0.000538   0.006331   0.000001
    20  H   -0.000019   0.000001   0.000151  -0.001613   0.000000
    21  H    0.000006   0.000000   0.000023   0.000313   0.000000
    22  H    0.000007  -0.000007  -0.000005   0.005017   0.000004
    23  H   -0.000016   0.000002   0.000095  -0.001517  -0.000001
    24  H    0.000412  -0.000008  -0.000355   0.001171   0.000002
    25  Cu   0.066843   0.025099  -0.015906   0.103991  -0.008610
    26  Cl  -0.075579   0.003140   0.003437  -0.038916  -0.000397
    27  O   -0.033355  -0.000804   0.005554   0.003272   0.000810
    28  O   -0.012706  -0.000159  -0.000663   0.018466   0.000955
    29  H   -0.005325   0.000244   0.000789  -0.002433   0.000083
    30  H    0.001380   0.000017   0.000552  -0.009787  -0.000014
    31  H   -0.002779   0.000056   0.005317  -0.004648   0.000023
    32  H   -0.002494   0.001010  -0.008657  -0.001652   0.000193
    33  N   -0.003128   0.000013   0.003191  -0.009660  -0.000013
    34  C   -0.010548   0.000082   0.022431  -0.131061   0.000051
    35  O    0.000180  -0.000007  -0.000279  -0.016309   0.000000
    36  O    0.000204   0.000108  -0.001478   0.040810   0.000101
    37  H    0.000320  -0.000005  -0.000266   0.002466  -0.000006
    38  H   -0.000378   0.000002   0.000353  -0.001991  -0.000009
    39  H    0.005125  -0.000137  -0.001621   0.009968   0.000252
    40  H   -0.000034  -0.000001   0.000015   0.005388   0.000001
    41  C    0.447821   0.230264  -0.062542   0.162285   0.132736
    42  N    0.079441  -0.009635   0.291613   0.336633   0.001968
    43  O    7.999723  -0.108021  -0.003945   0.009530  -0.006165
    44  O   -0.108021   7.785709  -0.001106   0.000444   0.264764
    45  H   -0.003945  -0.001106   0.377199  -0.034633  -0.001881
    46  H    0.009530   0.000444  -0.034633   0.751194   0.000166
    47  H   -0.006165   0.264764  -0.001881   0.000166   0.384772
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000372   0.000286  -0.000400  -0.000099  -0.000418  -0.001637
     2  C    0.000286  -0.031351  -0.001357  -0.000202   0.000077   0.000510
     3  H   -0.000400  -0.001357  -0.000213  -0.000051  -0.000240  -0.000168
     4  H   -0.000099  -0.000202  -0.000051   0.000032   0.000042   0.000274
     5  H   -0.000418   0.000077  -0.000240   0.000042  -0.000047   0.000384
     6  C   -0.001637   0.000510  -0.000168   0.000274   0.000384   0.006485
     7  H   -0.000033   0.000054   0.000013   0.000002   0.000009   0.000287
     8  H   -0.000071  -0.000603  -0.000016  -0.000001  -0.000030   0.000001
     9  H   -0.000104  -0.000606  -0.000012  -0.000017  -0.000019  -0.000017
    10  C   -0.000848   0.051360   0.001677   0.000117  -0.000320  -0.008684
    11  H   -0.000397   0.002264   0.000079   0.000032   0.000092   0.000590
    12  H   -0.000166   0.002486   0.000115   0.000056  -0.000017  -0.000371
    13  C   -0.000303   0.001988  -0.000213   0.000019   0.000013   0.000108
    14  C    0.000019  -0.000127   0.000005   0.000000  -0.000004  -0.000005
    15  C   -0.000010   0.000034  -0.000015   0.000001   0.000000   0.000003
    16  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    18  H   -0.000001   0.000004  -0.000001   0.000000   0.000000   0.000000
    19  C   -0.000012   0.000068  -0.000005   0.000000   0.000004   0.000005
    20  H    0.000002  -0.000012   0.000000   0.000000   0.000000  -0.000001
    21  H   -0.000001   0.000008   0.000000   0.000000   0.000001   0.000000
    22  H   -0.000014   0.000071   0.000014   0.000000   0.000002   0.000002
    23  H   -0.000006  -0.000033  -0.000016   0.000000  -0.000002   0.000003
    24  H    0.000010   0.000043   0.000015  -0.000001   0.000001  -0.000004
    25  Cu   0.001485  -0.002845   0.000281  -0.000129  -0.000375  -0.005359
    26  Cl   0.000374  -0.002502   0.000207  -0.000020  -0.000029  -0.000761
    27  O   -0.000484   0.001193  -0.000145   0.000020  -0.000005   0.000454
    28  O   -0.001744   0.001844  -0.000522   0.000054  -0.000026   0.002052
    29  H    0.000063   0.000204   0.000025  -0.000001  -0.000014  -0.000241
    30  H    0.000272  -0.000408   0.000128  -0.000009   0.000001  -0.000221
    31  H   -0.000024   0.000081  -0.000007   0.000001  -0.000002   0.000003
    32  H   -0.000026  -0.000110  -0.000015   0.000001  -0.000001   0.000013
    33  N   -0.000007  -0.000257  -0.000018   0.000000  -0.000005  -0.000005
    34  C    0.000179  -0.003079   0.000107  -0.000011  -0.000057  -0.000087
    35  O   -0.000002   0.000096   0.000009   0.000000   0.000002   0.000001
    36  O   -0.000204   0.000141  -0.000069   0.000005  -0.000001   0.000056
    37  H    0.000070  -0.000041   0.000046  -0.000002   0.000003  -0.000040
    38  H    0.000016  -0.000036   0.000014  -0.000001   0.000000  -0.000011
    39  H   -0.000334   0.000544  -0.000178   0.000012  -0.000002   0.000258
    40  H   -0.000006  -0.000007  -0.000007   0.000001  -0.000001   0.000001
    41  C    0.002292  -0.004958   0.001324  -0.000162   0.000614   0.003606
    42  N    0.003698  -0.015164  -0.000330  -0.000076   0.000206  -0.001150
    43  O   -0.000537  -0.002085  -0.000149   0.000014   0.000006   0.001242
    44  O   -0.000128  -0.000712  -0.000028   0.000002  -0.000012   0.000180
    45  H   -0.000070   0.001060   0.000066  -0.000002  -0.000023  -0.000175
    46  H   -0.000829   0.004669  -0.000115   0.000121   0.000161   0.000981
    47  H    0.000005   0.000083   0.000014  -0.000001   0.000004   0.000124
               7          8          9         10         11         12
     1  C   -0.000033  -0.000071  -0.000104  -0.000848  -0.000397  -0.000166
     2  C    0.000054  -0.000603  -0.000606   0.051360   0.002264   0.002486
     3  H    0.000013  -0.000016  -0.000012   0.001677   0.000079   0.000115
     4  H    0.000002  -0.000001  -0.000017   0.000117   0.000032   0.000056
     5  H    0.000009  -0.000030  -0.000019  -0.000320   0.000092  -0.000017
     6  C    0.000287   0.000001  -0.000017  -0.008684   0.000590  -0.000371
     7  H    0.000015   0.000010   0.000012  -0.000576  -0.000036  -0.000043
     8  H    0.000010  -0.000094  -0.000018   0.000227   0.000085   0.000038
     9  H    0.000012  -0.000018  -0.000059   0.001062   0.000052   0.000051
    10  C   -0.000576   0.000227   0.001062  -0.085326  -0.002819  -0.002722
    11  H   -0.000036   0.000085   0.000052  -0.002819  -0.000368  -0.000109
    12  H   -0.000043   0.000038   0.000051  -0.002722  -0.000109   0.001030
    13  C   -0.000001   0.000002   0.000003  -0.001927   0.000034  -0.000065
    14  C    0.000000   0.000000   0.000000   0.000018  -0.000016  -0.000004
    15  C    0.000000   0.000000   0.000000  -0.000020   0.000008   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000  -0.000001   0.000001   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000003
    20  H    0.000000   0.000000   0.000000   0.000013   0.000001   0.000001
    21  H    0.000000   0.000000   0.000000  -0.000005  -0.000001   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000080  -0.000011  -0.000004
    23  H    0.000000   0.000000   0.000000   0.000036   0.000011   0.000001
    24  H    0.000000   0.000000   0.000000  -0.000040  -0.000009  -0.000004
    25  Cu  -0.000045  -0.000149   0.000051  -0.012011  -0.000898  -0.000102
    26  Cl   0.000001  -0.000026   0.000006  -0.001863  -0.000594  -0.000186
    27  O    0.000003  -0.000001   0.000003  -0.003226   0.000209  -0.000010
    28  O    0.000018  -0.000040   0.000009  -0.003390   0.000971   0.000060
    29  H   -0.000001  -0.000002   0.000007  -0.000664  -0.000108  -0.000030
    30  H    0.000001  -0.000002  -0.000001   0.000448  -0.000171  -0.000007
    31  H    0.000000  -0.000001   0.000001  -0.000777  -0.000013  -0.000037
    32  H    0.000001  -0.000004   0.000000   0.000216   0.000002  -0.000002
    33  N    0.000000  -0.000001   0.000000   0.000148   0.000033   0.000006
    34  C    0.000003  -0.000014  -0.000001   0.001634   0.000000   0.000016
    35  O    0.000000   0.000000   0.000000  -0.000092  -0.000005  -0.000004
    36  O    0.000001  -0.000001   0.000000  -0.000163   0.000034   0.000006
    37  H    0.000000   0.000002   0.000000   0.000043  -0.000056  -0.000003
    38  H    0.000000   0.000000   0.000000  -0.000005  -0.000020  -0.000003
    39  H    0.000002  -0.000007   0.000001  -0.000471   0.000243   0.000032
    40  H    0.000000   0.000000   0.000000  -0.000022   0.000002  -0.000002
    41  C    0.000187   0.000808  -0.000201   0.029170  -0.000217   0.000585
    42  N    0.000079  -0.000001  -0.000184   0.033523   0.000160   0.001111
    43  O    0.000030  -0.000101  -0.000020   0.002995   0.000356   0.000191
    44  O    0.000000  -0.000035   0.000000  -0.001299   0.000054   0.000069
    45  H   -0.000010   0.000001   0.000004  -0.002313  -0.000070  -0.000236
    46  H    0.000003   0.000013   0.000012  -0.004478   0.000107  -0.000361
    47  H    0.000000   0.000048   0.000004  -0.000051  -0.000008  -0.000015
              13         14         15         16         17         18
     1  C   -0.000303   0.000019  -0.000010   0.000000   0.000000  -0.000001
     2  C    0.001988  -0.000127   0.000034  -0.000001   0.000000   0.000004
     3  H   -0.000213   0.000005  -0.000015   0.000000  -0.000001  -0.000001
     4  H    0.000019   0.000000   0.000001   0.000000   0.000000   0.000000
     5  H    0.000013  -0.000004   0.000000   0.000000   0.000000   0.000000
     6  C    0.000108  -0.000005   0.000003   0.000000   0.000000   0.000000
     7  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     9  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.001927   0.000018  -0.000020   0.000000   0.000001  -0.000001
    11  H    0.000034  -0.000016   0.000008   0.000000   0.000000   0.000001
    12  H   -0.000065  -0.000004   0.000000   0.000000   0.000000   0.000000
    13  C    0.008449  -0.008320   0.009412  -0.000346   0.000992   0.000893
    14  C   -0.008320   0.011732  -0.010077   0.000441  -0.001187  -0.001400
    15  C    0.009412  -0.010077   0.005785  -0.000356   0.000603   0.001017
    16  H   -0.000346   0.000441  -0.000356   0.000003  -0.000031  -0.000042
    17  H    0.000992  -0.001187   0.000603  -0.000031  -0.000001   0.000119
    18  H    0.000893  -0.001400   0.001017  -0.000042   0.000119   0.000200
    19  C    0.000879  -0.000855   0.001845  -0.000038   0.000196   0.000132
    20  H    0.000284   0.000037  -0.000135   0.000027  -0.000064  -0.000031
    21  H    0.000588  -0.000596   0.000560  -0.000005   0.000092   0.000057
    22  H   -0.000805   0.000264  -0.000002  -0.000006   0.000037   0.000007
    23  H    0.001678  -0.000941  -0.000254  -0.000006  -0.000114   0.000016
    24  H   -0.003194   0.001575   0.000390   0.000013   0.000124  -0.000031
    25  Cu   0.006525  -0.002077   0.002591  -0.000001   0.000105   0.000249
    26  Cl  -0.020855   0.004649  -0.002330   0.000048  -0.000054  -0.000325
    27  O    0.002820  -0.000363   0.000047  -0.000004  -0.000001   0.000009
    28  O    0.003803  -0.000664   0.000084  -0.000005   0.000000   0.000025
    29  H   -0.000495   0.000074  -0.000047   0.000000  -0.000002  -0.000008
    30  H   -0.001585   0.000356  -0.000086   0.000001  -0.000002  -0.000018
    31  H   -0.001002   0.000052  -0.000062  -0.000001  -0.000002  -0.000003
    32  H    0.000064  -0.000019   0.000001   0.000000   0.000000   0.000000
    33  N    0.010436  -0.005235   0.000758  -0.000037  -0.000089   0.000190
    34  C   -0.036763   0.018999  -0.013854   0.000435  -0.000860  -0.001459
    35  O    0.003503  -0.000732   0.000618  -0.000007   0.000022   0.000031
    36  O    0.004024  -0.000688   0.000770  -0.000005   0.000040   0.000049
    37  H   -0.003587   0.002283  -0.000225   0.000038   0.000035  -0.000156
    38  H   -0.005946   0.004800  -0.002948   0.000098  -0.000139  -0.000507
    39  H    0.022680  -0.012103   0.005921  -0.000217   0.000189   0.000999
    40  H   -0.001368   0.000186  -0.000350  -0.000004  -0.000020  -0.000008
    41  C    0.000254   0.000070   0.000037   0.000001   0.000002   0.000003
    42  N    0.003691   0.000191   0.000153   0.000001   0.000003   0.000004
    43  O    0.000283  -0.000017   0.000002   0.000000   0.000000   0.000000
    44  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000599   0.000043  -0.000019   0.000000  -0.000001  -0.000002
    46  H    0.001405  -0.000132   0.000112   0.000000   0.000006   0.000009
    47  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C   -0.000012   0.000002  -0.000001  -0.000014  -0.000006   0.000010
     2  C    0.000068  -0.000012   0.000008   0.000071  -0.000033   0.000043
     3  H   -0.000005   0.000000   0.000000   0.000014  -0.000016   0.000015
     4  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     5  H    0.000004   0.000000   0.000001   0.000002  -0.000002   0.000001
     6  C    0.000005  -0.000001   0.000000   0.000002   0.000003  -0.000004
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000013  -0.000005  -0.000080   0.000036  -0.000040
    11  H    0.000001   0.000001  -0.000001  -0.000011   0.000011  -0.000009
    12  H    0.000003   0.000001   0.000000  -0.000004   0.000001  -0.000004
    13  C    0.000879   0.000284   0.000588  -0.000805   0.001678  -0.003194
    14  C   -0.000855   0.000037  -0.000596   0.000264  -0.000941   0.001575
    15  C    0.001845  -0.000135   0.000560  -0.000002  -0.000254   0.000390
    16  H   -0.000038   0.000027  -0.000005  -0.000006  -0.000006   0.000013
    17  H    0.000196  -0.000064   0.000092   0.000037  -0.000114   0.000124
    18  H    0.000132  -0.000031   0.000057   0.000007   0.000016  -0.000031
    19  C   -0.001078   0.000073  -0.000088  -0.000108   0.000682  -0.000615
    20  H    0.000073  -0.000078  -0.000014   0.000055  -0.000060   0.000144
    21  H   -0.000088  -0.000014  -0.000062  -0.000036   0.000153  -0.000074
    22  H   -0.000108   0.000055  -0.000036  -0.000120   0.000165  -0.000117
    23  H    0.000682  -0.000060   0.000153   0.000165  -0.000509   0.000276
    24  H   -0.000615   0.000144  -0.000074  -0.000117   0.000276  -0.001482
    25  Cu  -0.000376   0.000012  -0.000057  -0.000243   0.000544  -0.002146
    26  Cl  -0.000843   0.000126  -0.000050  -0.000051  -0.000046   0.000437
    27  O    0.000108  -0.000019   0.000006   0.000022  -0.000021   0.000194
    28  O    0.000363  -0.000019   0.000022   0.000059  -0.000115   0.000099
    29  H   -0.000013   0.000002   0.000000  -0.000002  -0.000009   0.000017
    30  H   -0.000166   0.000009  -0.000006  -0.000018   0.000029  -0.000015
    31  H    0.000000   0.000003   0.000000   0.000000  -0.000007   0.000099
    32  H    0.000003  -0.000001   0.000000   0.000002  -0.000002   0.000037
    33  N    0.001599  -0.000287   0.000133   0.000396  -0.000872   0.001924
    34  C   -0.002360   0.000105  -0.000656   0.000609  -0.001148   0.003092
    35  O    0.000009  -0.000072   0.000010  -0.000003   0.000042  -0.000217
    36  O   -0.000108  -0.000016  -0.000013  -0.000052   0.000165  -0.000197
    37  H   -0.001129   0.000077  -0.000161  -0.000161   0.000486  -0.000566
    38  H   -0.000703   0.000110  -0.000109  -0.000052   0.000091  -0.000151
    39  H    0.002566  -0.000271   0.000291   0.000149  -0.000308   0.000675
    40  H    0.000095   0.000049   0.000024  -0.000008  -0.000037   0.000149
    41  C   -0.000053   0.000001  -0.000005  -0.000016   0.000048  -0.000170
    42  N   -0.000201  -0.000021  -0.000008   0.000042   0.000044  -0.000163
    43  O    0.000006  -0.000001   0.000000   0.000003  -0.000001   0.000007
    44  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H   -0.000017   0.000001  -0.000001   0.000000  -0.000005   0.000018
    46  H    0.000060  -0.000004   0.000004  -0.000030   0.000047  -0.000095
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
              25         26         27         28         29         30
     1  C    0.001485   0.000374  -0.000484  -0.001744   0.000063   0.000272
     2  C   -0.002845  -0.002502   0.001193   0.001844   0.000204  -0.000408
     3  H    0.000281   0.000207  -0.000145  -0.000522   0.000025   0.000128
     4  H   -0.000129  -0.000020   0.000020   0.000054  -0.000001  -0.000009
     5  H   -0.000375  -0.000029  -0.000005  -0.000026  -0.000014   0.000001
     6  C   -0.005359  -0.000761   0.000454   0.002052  -0.000241  -0.000221
     7  H   -0.000045   0.000001   0.000003   0.000018  -0.000001   0.000001
     8  H   -0.000149  -0.000026  -0.000001  -0.000040  -0.000002  -0.000002
     9  H    0.000051   0.000006   0.000003   0.000009   0.000007  -0.000001
    10  C   -0.012011  -0.001863  -0.003226  -0.003390  -0.000664   0.000448
    11  H   -0.000898  -0.000594   0.000209   0.000971  -0.000108  -0.000171
    12  H   -0.000102  -0.000186  -0.000010   0.000060  -0.000030  -0.000007
    13  C    0.006525  -0.020855   0.002820   0.003803  -0.000495  -0.001585
    14  C   -0.002077   0.004649  -0.000363  -0.000664   0.000074   0.000356
    15  C    0.002591  -0.002330   0.000047   0.000084  -0.000047  -0.000086
    16  H   -0.000001   0.000048  -0.000004  -0.000005   0.000000   0.000001
    17  H    0.000105  -0.000054  -0.000001   0.000000  -0.000002  -0.000002
    18  H    0.000249  -0.000325   0.000009   0.000025  -0.000008  -0.000018
    19  C   -0.000376  -0.000843   0.000108   0.000363  -0.000013  -0.000166
    20  H    0.000012   0.000126  -0.000019  -0.000019   0.000002   0.000009
    21  H   -0.000057  -0.000050   0.000006   0.000022   0.000000  -0.000006
    22  H   -0.000243  -0.000051   0.000022   0.000059  -0.000002  -0.000018
    23  H    0.000544  -0.000046  -0.000021  -0.000115  -0.000009   0.000029
    24  H   -0.002146   0.000437   0.000194   0.000099   0.000017  -0.000015
    25  Cu   0.924108  -0.049567  -0.030934  -0.032137   0.000567   0.000966
    26  Cl  -0.049567   0.186609  -0.027534  -0.032902   0.003610   0.003861
    27  O   -0.030934  -0.027534   0.078609   0.003501  -0.000249  -0.000207
    28  O   -0.032137  -0.032902   0.003501   0.086893  -0.004050  -0.003971
    29  H    0.000567   0.003610  -0.000249  -0.004050   0.000299   0.000984
    30  H    0.000966   0.003861  -0.000207  -0.003971   0.000984   0.000845
    31  H    0.001696   0.001744  -0.002902  -0.000259   0.000006   0.000024
    32  H    0.002368   0.000335  -0.002436  -0.000004  -0.000006   0.000003
    33  N    0.001350   0.005895  -0.000729  -0.001870   0.000087   0.000619
    34  C   -0.008706   0.032198  -0.006946  -0.009143   0.000740   0.002733
    35  O   -0.000631  -0.000357   0.000250   0.000123  -0.000001  -0.000026
    36  O    0.000612  -0.002059   0.000069   0.001115  -0.000052  -0.000325
    37  H   -0.003551   0.002821  -0.000108  -0.000129   0.000206   0.000160
    38  H   -0.003602   0.004071  -0.000227  -0.000488   0.000124   0.000196
    39  H    0.024451  -0.037494   0.003885   0.006373  -0.001311  -0.001677
    40  H    0.000263  -0.000021  -0.000072  -0.000032  -0.000003   0.000002
    41  C    0.009556   0.001747   0.007792   0.009782   0.000194  -0.000766
    42  N    0.010234   0.007786  -0.003857  -0.008345   0.000940   0.000200
    43  O   -0.005198  -0.005376   0.003134   0.002927  -0.000218  -0.000129
    44  O   -0.000715  -0.000170   0.000010  -0.000007  -0.000019  -0.000008
    45  H   -0.000198   0.000680  -0.000554  -0.000552   0.000028   0.000072
    46  H   -0.006392  -0.002640   0.001723   0.003919  -0.000245  -0.000688
    47  H    0.000047   0.000005   0.000084   0.000070   0.000000  -0.000002
              31         32         33         34         35         36
     1  C   -0.000024  -0.000026  -0.000007   0.000179  -0.000002  -0.000204
     2  C    0.000081  -0.000110  -0.000257  -0.003079   0.000096   0.000141
     3  H   -0.000007  -0.000015  -0.000018   0.000107   0.000009  -0.000069
     4  H    0.000001   0.000001   0.000000  -0.000011   0.000000   0.000005
     5  H   -0.000002  -0.000001  -0.000005  -0.000057   0.000002  -0.000001
     6  C    0.000003   0.000013  -0.000005  -0.000087   0.000001   0.000056
     7  H    0.000000   0.000001   0.000000   0.000003   0.000000   0.000001
     8  H   -0.000001  -0.000004  -0.000001  -0.000014   0.000000  -0.000001
     9  H    0.000001   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  C   -0.000777   0.000216   0.000148   0.001634  -0.000092  -0.000163
    11  H   -0.000013   0.000002   0.000033   0.000000  -0.000005   0.000034
    12  H   -0.000037  -0.000002   0.000006   0.000016  -0.000004   0.000006
    13  C   -0.001002   0.000064   0.010436  -0.036763   0.003503   0.004024
    14  C    0.000052  -0.000019  -0.005235   0.018999  -0.000732  -0.000688
    15  C   -0.000062   0.000001   0.000758  -0.013854   0.000618   0.000770
    16  H   -0.000001   0.000000  -0.000037   0.000435  -0.000007  -0.000005
    17  H   -0.000002   0.000000  -0.000089  -0.000860   0.000022   0.000040
    18  H   -0.000003   0.000000   0.000190  -0.001459   0.000031   0.000049
    19  C    0.000000   0.000003   0.001599  -0.002360   0.000009  -0.000108
    20  H    0.000003  -0.000001  -0.000287   0.000105  -0.000072  -0.000016
    21  H    0.000000   0.000000   0.000133  -0.000656   0.000010  -0.000013
    22  H    0.000000   0.000002   0.000396   0.000609  -0.000003  -0.000052
    23  H   -0.000007  -0.000002  -0.000872  -0.001148   0.000042   0.000165
    24  H    0.000099   0.000037   0.001924   0.003092  -0.000217  -0.000197
    25  Cu   0.001696   0.002368   0.001350  -0.008706  -0.000631   0.000612
    26  Cl   0.001744   0.000335   0.005895   0.032198  -0.000357  -0.002059
    27  O   -0.002902  -0.002436  -0.000729  -0.006946   0.000250   0.000069
    28  O   -0.000259  -0.000004  -0.001870  -0.009143   0.000123   0.001115
    29  H    0.000006  -0.000006   0.000087   0.000740  -0.000001  -0.000052
    30  H    0.000024   0.000003   0.000619   0.002733  -0.000026  -0.000325
    31  H   -0.000794   0.000377  -0.000047   0.000882   0.000026  -0.000114
    32  H    0.000377   0.000601  -0.000013  -0.000141   0.000022  -0.000025
    33  N   -0.000047  -0.000013  -0.010576  -0.007019   0.000363   0.000587
    34  C    0.000882  -0.000141  -0.007019   0.060585  -0.003611  -0.005789
    35  O    0.000026   0.000022   0.000363  -0.003611  -0.000113   0.000250
    36  O   -0.000114  -0.000025   0.000587  -0.005789   0.000250  -0.001084
    37  H    0.000084   0.000009   0.002761   0.005179  -0.000208  -0.000548
    38  H    0.000069   0.000006   0.000614   0.008565  -0.000151  -0.000340
    39  H   -0.000935  -0.000222  -0.000950  -0.037088   0.000890   0.001857
    40  H   -0.000020  -0.000006  -0.000068   0.001242   0.000086   0.000010
    41  C    0.000672   0.000200   0.000395   0.002641  -0.000114   0.001070
    42  N    0.001111   0.000210   0.000603   0.001248  -0.000069   0.001373
    43  O   -0.000094  -0.000156  -0.000050  -0.000516   0.000008  -0.000178
    44  O   -0.000017  -0.000037  -0.000001  -0.000022   0.000000  -0.000008
    45  H   -0.000028   0.000039  -0.000007   0.000692  -0.000028  -0.000149
    46  H    0.000018   0.000048   0.000114  -0.001691  -0.000024   0.000451
    47  H    0.000005   0.000001   0.000002   0.000018   0.000000   0.000004
              37         38         39         40         41         42
     1  C    0.000070   0.000016  -0.000334  -0.000006   0.002292   0.003698
     2  C   -0.000041  -0.000036   0.000544  -0.000007  -0.004958  -0.015164
     3  H    0.000046   0.000014  -0.000178  -0.000007   0.001324  -0.000330
     4  H   -0.000002  -0.000001   0.000012   0.000001  -0.000162  -0.000076
     5  H    0.000003   0.000000  -0.000002  -0.000001   0.000614   0.000206
     6  C   -0.000040  -0.000011   0.000258   0.000001   0.003606  -0.001150
     7  H    0.000000   0.000000   0.000002   0.000000   0.000187   0.000079
     8  H    0.000002   0.000000  -0.000007   0.000000   0.000808  -0.000001
     9  H    0.000000   0.000000   0.000001   0.000000  -0.000201  -0.000184
    10  C    0.000043  -0.000005  -0.000471  -0.000022   0.029170   0.033523
    11  H   -0.000056  -0.000020   0.000243   0.000002  -0.000217   0.000160
    12  H   -0.000003  -0.000003   0.000032  -0.000002   0.000585   0.001111
    13  C   -0.003587  -0.005946   0.022680  -0.001368   0.000254   0.003691
    14  C    0.002283   0.004800  -0.012103   0.000186   0.000070   0.000191
    15  C   -0.000225  -0.002948   0.005921  -0.000350   0.000037   0.000153
    16  H    0.000038   0.000098  -0.000217  -0.000004   0.000001   0.000001
    17  H    0.000035  -0.000139   0.000189  -0.000020   0.000002   0.000003
    18  H   -0.000156  -0.000507   0.000999  -0.000008   0.000003   0.000004
    19  C   -0.001129  -0.000703   0.002566   0.000095  -0.000053  -0.000201
    20  H    0.000077   0.000110  -0.000271   0.000049   0.000001  -0.000021
    21  H   -0.000161  -0.000109   0.000291   0.000024  -0.000005  -0.000008
    22  H   -0.000161  -0.000052   0.000149  -0.000008  -0.000016   0.000042
    23  H    0.000486   0.000091  -0.000308  -0.000037   0.000048   0.000044
    24  H   -0.000566  -0.000151   0.000675   0.000149  -0.000170  -0.000163
    25  Cu  -0.003551  -0.003602   0.024451   0.000263   0.009556   0.010234
    26  Cl   0.002821   0.004071  -0.037494  -0.000021   0.001747   0.007786
    27  O   -0.000108  -0.000227   0.003885  -0.000072   0.007792  -0.003857
    28  O   -0.000129  -0.000488   0.006373  -0.000032   0.009782  -0.008345
    29  H    0.000206   0.000124  -0.001311  -0.000003   0.000194   0.000940
    30  H    0.000160   0.000196  -0.001677   0.000002  -0.000766   0.000200
    31  H    0.000084   0.000069  -0.000935  -0.000020   0.000672   0.001111
    32  H    0.000009   0.000006  -0.000222  -0.000006   0.000200   0.000210
    33  N    0.002761   0.000614  -0.000950  -0.000068   0.000395   0.000603
    34  C    0.005179   0.008565  -0.037088   0.001242   0.002641   0.001248
    35  O   -0.000208  -0.000151   0.000890   0.000086  -0.000114  -0.000069
    36  O   -0.000548  -0.000340   0.001857   0.000010   0.001070   0.001373
    37  H   -0.001104   0.000461  -0.001944   0.000084  -0.000368  -0.000310
    38  H    0.000461   0.002326  -0.006750   0.000036  -0.000082   0.000003
    39  H   -0.001944  -0.006750   0.026163  -0.000257   0.002192   0.000026
    40  H    0.000084   0.000036  -0.000257  -0.000198   0.000072   0.000167
    41  C   -0.000368  -0.000082   0.002192   0.000072  -0.040804  -0.034426
    42  N   -0.000310   0.000003   0.000026   0.000167  -0.034426   0.078178
    43  O   -0.000032  -0.000019   0.000521  -0.000001   0.004948  -0.002267
    44  O    0.000001   0.000000  -0.000008   0.000000   0.002987   0.000275
    45  H    0.000041   0.000024  -0.000293   0.000003   0.000638   0.001961
    46  H   -0.000242  -0.000115   0.001386   0.000012  -0.000251  -0.001389
    47  H   -0.000002   0.000000   0.000017   0.000000  -0.000629  -0.000186
              43         44         45         46         47
     1  C   -0.000537  -0.000128  -0.000070  -0.000829   0.000005
     2  C   -0.002085  -0.000712   0.001060   0.004669   0.000083
     3  H   -0.000149  -0.000028   0.000066  -0.000115   0.000014
     4  H    0.000014   0.000002  -0.000002   0.000121  -0.000001
     5  H    0.000006  -0.000012  -0.000023   0.000161   0.000004
     6  C    0.001242   0.000180  -0.000175   0.000981   0.000124
     7  H    0.000030   0.000000  -0.000010   0.000003   0.000000
     8  H   -0.000101  -0.000035   0.000001   0.000013   0.000048
     9  H   -0.000020   0.000000   0.000004   0.000012   0.000004
    10  C    0.002995  -0.001299  -0.002313  -0.004478  -0.000051
    11  H    0.000356   0.000054  -0.000070   0.000107  -0.000008
    12  H    0.000191   0.000069  -0.000236  -0.000361  -0.000015
    13  C    0.000283   0.000000  -0.000599   0.001405  -0.000005
    14  C   -0.000017   0.000000   0.000043  -0.000132   0.000000
    15  C    0.000002   0.000000  -0.000019   0.000112   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000  -0.000001   0.000006   0.000000
    18  H    0.000000   0.000000  -0.000002   0.000009   0.000000
    19  C    0.000006   0.000000  -0.000017   0.000060   0.000000
    20  H   -0.000001   0.000000   0.000001  -0.000004   0.000000
    21  H    0.000000   0.000000  -0.000001   0.000004   0.000000
    22  H    0.000003   0.000000   0.000000  -0.000030   0.000000
    23  H   -0.000001   0.000000  -0.000005   0.000047   0.000000
    24  H    0.000007   0.000001   0.000018  -0.000095  -0.000001
    25  Cu  -0.005198  -0.000715  -0.000198  -0.006392   0.000047
    26  Cl  -0.005376  -0.000170   0.000680  -0.002640   0.000005
    27  O    0.003134   0.000010  -0.000554   0.001723   0.000084
    28  O    0.002927  -0.000007  -0.000552   0.003919   0.000070
    29  H   -0.000218  -0.000019   0.000028  -0.000245   0.000000
    30  H   -0.000129  -0.000008   0.000072  -0.000688  -0.000002
    31  H   -0.000094  -0.000017  -0.000028   0.000018   0.000005
    32  H   -0.000156  -0.000037   0.000039   0.000048   0.000001
    33  N   -0.000050  -0.000001  -0.000007   0.000114   0.000002
    34  C   -0.000516  -0.000022   0.000692  -0.001691   0.000018
    35  O    0.000008   0.000000  -0.000028  -0.000024   0.000000
    36  O   -0.000178  -0.000008  -0.000149   0.000451   0.000004
    37  H   -0.000032   0.000001   0.000041  -0.000242  -0.000002
    38  H   -0.000019   0.000000   0.000024  -0.000115   0.000000
    39  H    0.000521  -0.000008  -0.000293   0.001386   0.000017
    40  H   -0.000001   0.000000   0.000003   0.000012   0.000000
    41  C    0.004948   0.002987   0.000638  -0.000251  -0.000629
    42  N   -0.002267   0.000275   0.001961  -0.001389  -0.000186
    43  O   -0.000289  -0.000217  -0.000125   0.000910   0.000136
    44  O   -0.000217  -0.000400  -0.000011   0.000075   0.000210
    45  H   -0.000125  -0.000011  -0.002451  -0.000343   0.000004
    46  H    0.000910   0.000075  -0.000343  -0.000470  -0.000019
    47  H    0.000136   0.000210   0.000004  -0.000019  -0.000015
 Mulliken charges and spin densities:
               1          2
     1  C   -0.546943   0.000227
     2  C    0.356869   0.002672
     3  H    0.140464  -0.000154
     4  H    0.166386   0.000023
     5  H    0.171497  -0.000029
     6  C   -0.755431  -0.001313
     7  H    0.181429  -0.000015
     8  H    0.189106   0.000016
     9  H    0.168966   0.000017
    10  C   -0.791971  -0.011502
    11  H    0.251998  -0.000502
    12  H    0.332079   0.001352
    13  C    0.208619  -0.002549
    14  C    0.244256   0.000232
    15  C   -0.722417  -0.000037
    16  H    0.173390  -0.000005
    17  H    0.192291   0.000002
    18  H    0.161355   0.000022
    19  C   -0.631277  -0.000072
    20  H    0.217546   0.000028
    21  H    0.204765   0.000000
    22  H    0.196415  -0.000040
    23  H    0.163014   0.000006
    24  H    0.368021   0.000050
    25  Cu   0.480161   0.819617
    26  Cl  -0.895507   0.068554
    27  O   -0.384977   0.023112
    28  O   -0.389184   0.023755
    29  H    0.309169   0.000389
    30  H    0.333101   0.001399
    31  H    0.289361  -0.000196
    32  H    0.358637   0.001334
    33  N   -0.216887   0.000869
    34  C   -0.705438   0.000883
    35  O   -0.049934  -0.000106
    36  O   -0.231390   0.000503
    37  H    0.383414   0.000216
    38  H    0.380545  -0.000781
    39  H    0.218716  -0.000501
    40  H    0.308163  -0.000034
    41  C    0.197443   0.000665
    42  N    0.432215   0.079075
    43  O   -0.225834  -0.000057
    44  O   -0.151749   0.000012
    45  H    0.354045  -0.002903
    46  H    0.215129  -0.004187
    47  H    0.350372  -0.000048
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.068595   0.000067
     2  C    0.608866   0.002170
     6  C   -0.215929  -0.001296
    10  C   -0.459892  -0.010150
    13  C    0.576640  -0.002499
    14  C    0.461802   0.000260
    15  C   -0.195380  -0.000019
    19  C   -0.067082  -0.000105
    25  Cu   0.480161   0.819617
    26  Cl  -0.895507   0.068554
    27  O    0.263021   0.024251
    28  O    0.253086   0.025543
    33  N    0.765788  -0.000198
    34  C   -0.705438   0.000883
    35  O    0.258229  -0.000140
    36  O   -0.231390   0.000503
    41  C    0.197443   0.000665
    42  N    1.001389   0.071986
    43  O   -0.225834  -0.000057
    44  O    0.198623  -0.000036
 APT charges:
               1
     1  C    0.054700
     2  C    0.173720
     3  H   -0.029937
     4  H   -0.016248
     5  H   -0.016508
     6  C    0.061476
     7  H   -0.012266
     8  H   -0.017149
     9  H   -0.012774
    10  C    0.213151
    11  H   -0.019525
    12  H   -0.001665
    13  C    0.186452
    14  C    0.187890
    15  C    0.030750
    16  H   -0.008098
    17  H    0.003143
    18  H   -0.014774
    19  C    0.005404
    20  H   -0.037812
    21  H    0.014747
    22  H   -0.009900
    23  H   -0.013626
    24  H    0.039102
    25  Cu   1.932841
    26  Cl  -0.947005
    27  O   -0.822052
    28  O   -0.809991
    29  H    0.406579
    30  H    0.414808
    31  H    0.419869
    32  H    0.401013
    33  N   -0.511123
    34  C    1.625797
    35  O   -0.943277
    36  O   -1.203653
    37  H    0.312339
    38  H    0.321388
    39  H    0.519841
    40  H    0.446861
    41  C    1.572759
    42  N   -0.690292
    43  O   -1.165944
    44  O   -0.957291
    45  H    0.230465
    46  H    0.267168
    47  H    0.418648
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.007992
     2  C    0.154195
     6  C    0.019286
    10  C    0.211486
    13  C    0.225554
    14  C    0.150079
    15  C    0.011021
    19  C   -0.003375
    25  Cu   1.932841
    26  Cl  -0.947005
    27  O   -0.001170
    28  O    0.011396
    33  N    0.642445
    34  C    1.625797
    35  O   -0.496416
    36  O   -1.203653
    41  C    1.572759
    42  N   -0.192660
    43  O   -1.165944
    44  O   -0.538643
 Electronic spatial extent (au):  <R**2>=           9001.7849
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.8260    Y=              1.8437    Z=              2.2642  Tot=             11.2129
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.2876   YY=           -123.2601   ZZ=            -98.7206
   XY=              2.6709   XZ=             -7.2633   YZ=            -11.0687
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             67.1352   YY=            -45.8373   ZZ=            -21.2978
   XY=              2.6709   XZ=             -7.2633   YZ=            -11.0687
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            232.9025  YYY=            -16.2885  ZZZ=             17.4205  XYY=            -22.8956
  XXY=            -28.5008  XXZ=             10.5721  XZZ=             21.4584  YZZ=            -26.7231
  YYZ=             36.0976  XYZ=             16.2692
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6239.7494 YYYY=          -2041.3218 ZZZZ=           -672.8930 XXXY=            331.2052
 XXXZ=              5.7469 YYYX=             92.8679 YYYZ=           -118.8164 ZZZX=              5.4205
 ZZZY=            -40.3559 XXYY=          -1459.5387 XXZZ=          -1333.2246 YYZZ=           -430.7394
 XXYZ=             34.6217 YYXZ=            -15.5302 ZZXY=             32.5604
 N-N= 2.583191658212D+03 E-N=-1.237765169831D+04  KE= 3.053482555157D+03
  Exact polarizability: 249.220  -6.891 228.333  -1.025   7.495 211.545
 Approx polarizability: 212.519  -4.889 200.120  -0.682   7.039 196.248
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.01185       0.00423       0.00395
     2  C(13)              0.00001       0.01401       0.00500       0.00467
     3  H(1)               0.00003       0.12224       0.04362       0.04078
     4  H(1)               0.00000       0.00778       0.00278       0.00259
     5  H(1)               0.00000       0.01915       0.00683       0.00639
     6  C(13)             -0.00005      -0.05469      -0.01951      -0.01824
     7  H(1)               0.00001       0.05648       0.02015       0.01884
     8  H(1)               0.00000       0.00693       0.00247       0.00231
     9  H(1)               0.00001       0.05051       0.01802       0.01685
    10  C(13)             -0.00198      -2.22620      -0.79436      -0.74258
    11  H(1)              -0.00003      -0.12325      -0.04398      -0.04111
    12  H(1)               0.00087       3.91061       1.39540       1.30444
    13  C(13)              0.00002       0.02043       0.00729       0.00682
    14  C(13)             -0.00001      -0.01234      -0.00440      -0.00411
    15  C(13)              0.00000      -0.00064      -0.00023      -0.00021
    16  H(1)               0.00000      -0.00003      -0.00001      -0.00001
    17  H(1)               0.00000      -0.00054      -0.00019      -0.00018
    18  H(1)               0.00000      -0.00026      -0.00009      -0.00009
    19  C(13)              0.00000      -0.00134      -0.00048      -0.00045
    20  H(1)               0.00000      -0.00299      -0.00107      -0.00100
    21  H(1)               0.00000       0.00033       0.00012       0.00011
    22  H(1)               0.00000       0.00022       0.00008       0.00007
    23  H(1)               0.00000       0.00013       0.00005       0.00004
    24  H(1)              -0.00001      -0.03197      -0.01141      -0.01066
    25  Cu(63)            -0.23003    -272.83569     -97.35456     -91.00819
    26  Cl(35)             0.03972      17.41619       6.21453       5.80942
    27  O(17)              0.07980     -48.37189     -17.26029     -16.13513
    28  O(17)              0.07432     -45.05010     -16.07500     -15.02710
    29  H(1)              -0.00034      -1.51785      -0.54161      -0.50630
    30  H(1)              -0.00028      -1.23390      -0.44029      -0.41159
    31  H(1)              -0.00038      -1.67763      -0.59862      -0.55960
    32  H(1)               0.00031       1.36385       0.48665       0.45493
    33  N(14)             -0.00030      -0.09556      -0.03410      -0.03187
    34  C(13)             -0.00013      -0.14629      -0.05220      -0.04880
    35  O(17)             -0.00004       0.02249       0.00802       0.00750
    36  O(17)             -0.00093       0.56412       0.20129       0.18817
    37  H(1)               0.00000       0.01430       0.00510       0.00477
    38  H(1)               0.00001       0.02695       0.00962       0.00899
    39  H(1)               0.00002       0.06810       0.02430       0.02272
    40  H(1)               0.00000       0.00033       0.00012       0.00011
    41  C(13)              0.00103       1.15507       0.41216       0.38529
    42  N(14)              0.06530      21.09889       7.52861       7.03783
    43  O(17)             -0.00058       0.35221       0.12568       0.11749
    44  O(17)             -0.00026       0.15872       0.05664       0.05294
    45  H(1)              -0.00123      -5.50628      -1.96478      -1.83670
    46  H(1)              -0.00130      -5.81410      -2.07461      -1.93937
    47  H(1)               0.00001       0.05089       0.01816       0.01697
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000051      0.001513     -0.001461
     2   Atom        0.001465      0.000356     -0.001821
     3   Atom       -0.001311      0.003029     -0.001718
     4   Atom        0.000071      0.000885     -0.000956
     5   Atom       -0.000274      0.001060     -0.000786
     6   Atom        0.001300     -0.000443     -0.000857
     7   Atom        0.001202     -0.000380     -0.000822
     8   Atom        0.001762     -0.000944     -0.000818
     9   Atom        0.000614     -0.000100     -0.000515
    10   Atom        0.007863     -0.002300     -0.005563
    11   Atom        0.000580      0.000866     -0.001446
    12   Atom        0.002814     -0.001299     -0.001514
    13   Atom        0.002991     -0.001395     -0.001597
    14   Atom        0.001223     -0.000493     -0.000730
    15   Atom        0.000847     -0.000397     -0.000449
    16   Atom        0.000831     -0.000412     -0.000419
    17   Atom        0.000553     -0.000246     -0.000307
    18   Atom        0.000823     -0.000417     -0.000406
    19   Atom        0.000790     -0.000138     -0.000651
    20   Atom        0.000899     -0.000360     -0.000540
    21   Atom        0.000460     -0.000053     -0.000407
    22   Atom        0.000644      0.000202     -0.000847
    23   Atom        0.000757     -0.000222     -0.000535
    24   Atom        0.002448     -0.001303     -0.001146
    25   Atom       -2.221828      0.900264      1.321564
    26   Atom        0.002237      0.115411     -0.117648
    27   Atom       -0.060025     -0.052069      0.112094
    28   Atom       -0.082422     -0.016047      0.098470
    29   Atom       -0.011968     -0.005931      0.017899
    30   Atom       -0.003912      0.001089      0.002823
    31   Atom       -0.006162      0.004385      0.001777
    32   Atom       -0.004115     -0.007344      0.011459
    33   Atom        0.003531     -0.001907     -0.001624
    34   Atom        0.004330     -0.001788     -0.002542
    35   Atom        0.001402     -0.000935     -0.000467
    36   Atom        0.007979      0.000696     -0.008675
    37   Atom        0.002659     -0.001548     -0.001111
    38   Atom        0.002130     -0.001142     -0.000988
    39   Atom        0.006592     -0.003296     -0.003296
    40   Atom        0.000965     -0.000662     -0.000303
    41   Atom        0.009266     -0.002829     -0.006437
    42   Atom       -0.037614      0.069985     -0.032371
    43   Atom        0.019157     -0.008135     -0.011022
    44   Atom        0.003569     -0.001423     -0.002147
    45   Atom       -0.010321     -0.001989      0.012310
    46   Atom       -0.009402      0.019183     -0.009781
    47   Atom        0.002728     -0.001250     -0.001478
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002071      0.000184     -0.000258
     2   Atom       -0.003786      0.001134     -0.000973
     3   Atom       -0.001604     -0.000045      0.000025
     4   Atom       -0.001457     -0.000204      0.000243
     5   Atom       -0.001159      0.000234     -0.000448
     6   Atom       -0.001396      0.000678     -0.000350
     7   Atom       -0.001006      0.000158     -0.000068
     8   Atom       -0.000915      0.001036     -0.000299
     9   Atom       -0.000988      0.000584     -0.000404
    10   Atom       -0.006594     -0.002455      0.001299
    11   Atom       -0.004539      0.002558     -0.002731
    12   Atom       -0.002825     -0.002363      0.001373
    13   Atom        0.000957      0.000369      0.000077
    14   Atom        0.000671      0.000065      0.000027
    15   Atom        0.000246     -0.000057     -0.000007
    16   Atom        0.000080      0.000058      0.000008
    17   Atom        0.000224     -0.000028     -0.000006
    18   Atom        0.000188     -0.000251     -0.000035
    19   Atom        0.000878     -0.000190     -0.000112
    20   Atom        0.000594      0.000310      0.000127
    21   Atom        0.000562     -0.000099     -0.000061
    22   Atom        0.001252     -0.000109     -0.000085
    23   Atom        0.000824     -0.000497     -0.000280
    24   Atom        0.000101      0.000800      0.000051
    25   Atom       -2.866126     -1.187052      0.059798
    26   Atom       -0.245180     -0.122571      0.155017
    27   Atom       -0.023386      0.065188     -0.073569
    28   Atom       -0.018139      0.025886     -0.114996
    29   Atom       -0.000015      0.002404      0.000603
    30   Atom        0.008332     -0.004968     -0.011911
    31   Atom       -0.010289      0.005119     -0.009967
    32   Atom        0.001195     -0.006221     -0.008469
    33   Atom        0.000206     -0.001309     -0.000034
    34   Atom        0.003395      0.002048      0.001243
    35   Atom        0.001760      0.002075      0.001388
    36   Atom        0.012571      0.002024      0.001086
    37   Atom        0.001168     -0.002003     -0.000503
    38   Atom       -0.000074     -0.000890      0.000040
    39   Atom       -0.000816     -0.002747      0.000429
    40   Atom        0.000945      0.001285      0.000599
    41   Atom        0.000659     -0.001019      0.001145
    42   Atom       -0.085109     -0.048973      0.088015
    43   Atom        0.005963      0.002638      0.000870
    44   Atom        0.000305     -0.000414      0.000126
    45   Atom       -0.006625     -0.003422      0.010576
    46   Atom       -0.001312     -0.004405      0.002700
    47   Atom        0.001003     -0.000267     -0.000053
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0015    -0.200    -0.071    -0.067 -0.5775 -0.3346  0.7447
     1 C(13)  Bbb    -0.0015    -0.199    -0.071    -0.066  0.5870  0.4637  0.6636
              Bcc     0.0030     0.398     0.142     0.133 -0.5673  0.8204 -0.0713
 
              Baa    -0.0029    -0.391    -0.140    -0.131  0.6549  0.7557 -0.0070
     2 C(13)  Bbb    -0.0021    -0.288    -0.103    -0.096 -0.1559  0.1441  0.9772
              Bcc     0.0051     0.679     0.242     0.227  0.7395 -0.6388  0.2122
 
              Baa    -0.0018    -0.986    -0.352    -0.329  0.9177  0.3004  0.2601
     3 H(1)   Bbb    -0.0017    -0.912    -0.325    -0.304 -0.2449 -0.0880  0.9656
              Bcc     0.0036     1.898     0.677     0.633 -0.3129  0.9498  0.0072
 
              Baa    -0.0010    -0.555    -0.198    -0.185  0.7792  0.5526  0.2957
     4 H(1)   Bbb    -0.0010    -0.526    -0.188    -0.175 -0.1756 -0.2604  0.9494
              Bcc     0.0020     1.080     0.385     0.360 -0.6017  0.7917  0.1059
 
              Baa    -0.0010    -0.507    -0.181    -0.169  0.7964  0.5256  0.2991
     5 H(1)   Bbb    -0.0009    -0.468    -0.167    -0.156 -0.3543  0.0046  0.9351
              Bcc     0.0018     0.975     0.348     0.325 -0.4902  0.8507 -0.1899
 
              Baa    -0.0012    -0.164    -0.058    -0.055  0.5058  0.8541 -0.1213
     6 C(13)  Bbb    -0.0010    -0.140    -0.050    -0.047 -0.1459  0.2233  0.9638
              Bcc     0.0023     0.303     0.108     0.101  0.8502 -0.4698  0.2375
 
              Baa    -0.0009    -0.465    -0.166    -0.155  0.4400  0.8737 -0.2074
     7 H(1)   Bbb    -0.0008    -0.444    -0.158    -0.148  0.0310  0.2161  0.9759
              Bcc     0.0017     0.908     0.324     0.303  0.8975 -0.4358  0.0680
 
              Baa    -0.0012    -0.656    -0.234    -0.219  0.3706  0.8818 -0.2917
     8 H(1)   Bbb    -0.0012    -0.626    -0.223    -0.209 -0.1994  0.3822  0.9023
              Bcc     0.0024     1.282     0.457     0.428  0.9071 -0.2762  0.3175
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.6066  0.7830 -0.1380
     9 H(1)   Bbb    -0.0008    -0.405    -0.144    -0.135 -0.1796  0.3041  0.9356
              Bcc     0.0016     0.828     0.295     0.276  0.7745 -0.5427  0.3251
 
              Baa    -0.0060    -0.809    -0.289    -0.270  0.0685 -0.2181  0.9735
    10 C(13)  Bbb    -0.0055    -0.742    -0.265    -0.247  0.4597  0.8730  0.1632
              Bcc     0.0116     1.551     0.553     0.517  0.8854 -0.4363 -0.1601
 
              Baa    -0.0038    -2.040    -0.728    -0.680  0.6940  0.7160  0.0757
    11 H(1)   Bbb    -0.0031    -1.660    -0.592    -0.554 -0.3417  0.2350  0.9100
              Bcc     0.0069     3.700     1.320     1.234 -0.6337  0.6574 -0.4077
 
              Baa    -0.0028    -1.508    -0.538    -0.503  0.2139  0.8417 -0.4958
    12 H(1)   Bbb    -0.0025    -1.340    -0.478    -0.447  0.5235  0.3298  0.7856
              Bcc     0.0053     2.848     1.016     0.950  0.8248 -0.4276 -0.3700
 
              Baa    -0.0016    -0.218    -0.078    -0.073 -0.0768 -0.0140  0.9969
    13 C(13)  Bbb    -0.0016    -0.214    -0.076    -0.071 -0.2042  0.9789 -0.0020
              Bcc     0.0032     0.432     0.154     0.144  0.9759  0.2037  0.0781
 
              Baa    -0.0007    -0.098    -0.035    -0.033  0.0945 -0.3654  0.9261
    14 C(13)  Bbb    -0.0007    -0.097    -0.035    -0.032 -0.3135  0.8720  0.3760
              Bcc     0.0015     0.195     0.070     0.065  0.9449  0.3259  0.0321
 
              Baa    -0.0005    -0.061    -0.022    -0.020  0.1035 -0.3304  0.9381
    15 C(13)  Bbb    -0.0004    -0.059    -0.021    -0.020 -0.1614  0.9251  0.3437
              Bcc     0.0009     0.120     0.043     0.040  0.9814  0.1870 -0.0424
 
              Baa    -0.0004    -0.226    -0.081    -0.075 -0.0062 -0.5202  0.8540
    16 H(1)   Bbb    -0.0004    -0.221    -0.079    -0.074 -0.0786  0.8516  0.5182
              Bcc     0.0008     0.447     0.160     0.149  0.9969  0.0639  0.0461
 
              Baa    -0.0003    -0.164    -0.059    -0.055  0.1152 -0.3236  0.9391
    17 H(1)   Bbb    -0.0003    -0.162    -0.058    -0.054 -0.2276  0.9117  0.3421
              Bcc     0.0006     0.327     0.117     0.109  0.9669  0.2532 -0.0313
 
              Baa    -0.0005    -0.243    -0.087    -0.081  0.2139 -0.1684  0.9622
    18 H(1)   Bbb    -0.0004    -0.237    -0.085    -0.079 -0.1059  0.9752  0.1942
              Bcc     0.0009     0.480     0.171     0.160  0.9711  0.1434 -0.1908
 
              Baa    -0.0007    -0.091    -0.032    -0.030  0.2072 -0.1365  0.9687
    19 C(13)  Bbb    -0.0007    -0.089    -0.032    -0.030 -0.4820  0.8475  0.2225
              Bcc     0.0013     0.180     0.064     0.060  0.8513  0.5130 -0.1098
 
              Baa    -0.0006    -0.323    -0.115    -0.108 -0.0422 -0.3760  0.9257
    20 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106 -0.4072  0.8525  0.3277
              Bcc     0.0012     0.640     0.229     0.214  0.9124  0.3631  0.1891
 
              Baa    -0.0004    -0.223    -0.080    -0.075  0.2595 -0.2414  0.9351
    21 H(1)   Bbb    -0.0004    -0.220    -0.079    -0.074 -0.4806  0.8076  0.3418
              Bcc     0.0008     0.444     0.158     0.148  0.8377  0.5381 -0.0935
 
              Baa    -0.0009    -0.457    -0.163    -0.153  0.3337 -0.3232  0.8856
    22 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150 -0.5508  0.6955  0.4614
              Bcc     0.0017     0.908     0.324     0.303  0.7651  0.6417 -0.0541
 
              Baa    -0.0007    -0.376    -0.134    -0.125  0.3214  0.0018  0.9470
    23 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.4494  0.8805  0.1508
              Bcc     0.0014     0.744     0.265     0.248  0.8335  0.4740 -0.2838
 
              Baa    -0.0013    -0.715    -0.255    -0.238 -0.1418 -0.6437  0.7520
    24 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228 -0.1548  0.7648  0.6254
              Bcc     0.0026     1.399     0.499     0.467  0.9777  0.0277  0.2081
 
              Baa    -4.1072  -581.500  -207.494  -193.967  0.8544  0.4869  0.1815
    25 Cu(63) Bbb     1.2036   170.406    60.805    56.841  0.0660 -0.4481  0.8915
              Bcc     2.9036   411.094   146.688   137.126 -0.5154  0.7497  0.4151
 
              Baa    -0.1951   -10.209    -3.643    -3.405  0.0374 -0.4226  0.9055
    26 Cl(35) Bbb    -0.1927   -10.084    -3.598    -3.364  0.8141  0.5384  0.2177
              Bcc     0.3877    20.293     7.241     6.769 -0.5795  0.7291  0.3642
 
              Baa    -0.0825     5.968     2.130     1.991  0.8148 -0.3965 -0.4229
    27 O(17)  Bbb    -0.0794     5.743     2.049     1.916  0.4973  0.8530  0.1584
              Bcc     0.1618   -11.711    -4.179    -3.906  0.2979 -0.3394  0.8922
 
              Baa    -0.0886     6.413     2.288     2.139  0.6059  0.7124  0.3541
    28 O(17)  Bbb    -0.0849     6.146     2.193     2.050  0.7861 -0.4676 -0.4042
              Bcc     0.1736   -12.559    -4.481    -4.189  0.1224 -0.5232  0.8434
 
              Baa    -0.0122    -6.488    -2.315    -2.164  0.9968  0.0100 -0.0799
    29 H(1)   Bbb    -0.0059    -3.172    -1.132    -1.058 -0.0120  0.9996 -0.0241
              Bcc     0.0181     9.661     3.447     3.222  0.0796  0.0249  0.9965
 
              Baa    -0.0117    -6.230    -2.223    -2.078 -0.5184  0.7393  0.4297
    30 H(1)   Bbb    -0.0062    -3.331    -1.188    -1.111  0.7579  0.1644  0.6314
              Bcc     0.0179     9.561     3.412     3.189  0.3961  0.6530 -0.6455
 
              Baa    -0.0125    -6.684    -2.385    -2.229  0.8255  0.5567  0.0925
    31 H(1)   Bbb    -0.0057    -3.058    -1.091    -1.020 -0.3787  0.4249  0.8222
              Bcc     0.0183     9.742     3.476     3.250 -0.4184  0.7138 -0.5616
 
              Baa    -0.0108    -5.781    -2.063    -1.928  0.2093  0.8933  0.3977
    32 H(1)   Bbb    -0.0058    -3.072    -1.096    -1.025  0.9342 -0.3029  0.1885
              Bcc     0.0166     8.853     3.159     2.953 -0.2889 -0.3321  0.8979
 
              Baa    -0.0019    -0.075    -0.027    -0.025  0.2243 -0.4414  0.8688
    33 N(14)  Bbb    -0.0019    -0.074    -0.026    -0.025  0.0712  0.8966  0.4371
              Bcc     0.0039     0.149     0.053     0.050  0.9719  0.0362 -0.2325
 
              Baa    -0.0035    -0.474    -0.169    -0.158 -0.1770  0.7755 -0.6060
    34 C(13)  Bbb    -0.0029    -0.394    -0.140    -0.131 -0.4405  0.4882  0.7534
              Bcc     0.0065     0.868     0.310     0.290  0.8801  0.4003  0.2552
 
              Baa    -0.0021     0.153     0.054     0.051 -0.0047  0.7665 -0.6422
    35 O(17)  Bbb    -0.0017     0.122     0.044     0.041  0.6607 -0.4797 -0.5773
              Bcc     0.0038    -0.275    -0.098    -0.092  0.7506  0.4271  0.5042
 
              Baa    -0.0092     0.663     0.237     0.221 -0.4384  0.4749  0.7631
    36 O(17)  Bbb    -0.0085     0.612     0.218     0.204 -0.4152  0.6460 -0.6405
              Bcc     0.0176    -1.275    -0.455    -0.425  0.7972  0.5976  0.0861
 
              Baa    -0.0020    -1.054    -0.376    -0.352  0.3999 -0.0153  0.9164
    37 H(1)   Bbb    -0.0018    -0.987    -0.352    -0.329 -0.2051  0.9730  0.1058
              Bcc     0.0038     2.041     0.728     0.681  0.8933  0.2303 -0.3860
 
              Baa    -0.0012    -0.656    -0.234    -0.219  0.2447 -0.2276  0.9425
    38 H(1)   Bbb    -0.0011    -0.608    -0.217    -0.203  0.0804  0.9735  0.2142
              Bcc     0.0024     1.264     0.451     0.421  0.9662 -0.0234 -0.2566
 
              Baa    -0.0041    -2.172    -0.775    -0.724  0.2184 -0.2867  0.9328
    39 H(1)   Bbb    -0.0033    -1.765    -0.630    -0.589  0.1502  0.9543  0.2582
              Bcc     0.0074     3.937     1.405     1.313  0.9642 -0.0838 -0.2515
 
              Baa    -0.0011    -0.592    -0.211    -0.197 -0.2165 -0.5864  0.7805
    40 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194 -0.5730  0.7236  0.3847
              Bcc     0.0022     1.174     0.419     0.392  0.7904  0.3639  0.4927
 
              Baa    -0.0069    -0.920    -0.328    -0.307  0.0721 -0.2839  0.9562
    41 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112 -0.0288  0.9577  0.2865
              Bcc     0.0094     1.256     0.448     0.419  0.9970  0.0482 -0.0608
 
              Baa    -0.0846    -3.263    -1.164    -1.088  0.9020  0.3717  0.2194
    42 N(14)  Bbb    -0.0830    -3.201    -1.142    -1.068 -0.0043 -0.5005  0.8657
              Bcc     0.1676     6.464     2.307     2.156 -0.4316  0.7819  0.4498
 
              Baa    -0.0113     0.819     0.292     0.273 -0.0513 -0.1732  0.9835
    43 O(17)  Bbb    -0.0093     0.675     0.241     0.225 -0.2163  0.9634  0.1584
              Bcc     0.0206    -1.494    -0.533    -0.498  0.9750  0.2046  0.0869
 
              Baa    -0.0022     0.160     0.057     0.053  0.0801 -0.1883  0.9788
    44 O(17)  Bbb    -0.0014     0.102     0.036     0.034 -0.0440  0.9804  0.1922
              Bcc     0.0036    -0.262    -0.093    -0.087  0.9958  0.0585 -0.0702
 
              Baa    -0.0142    -7.585    -2.707    -2.530  0.8308  0.5456 -0.1103
    45 H(1)   Bbb    -0.0050    -2.673    -0.954    -0.892 -0.5165  0.6817 -0.5182
              Bcc     0.0192    10.259     3.661     3.422 -0.2075  0.4875  0.8481
 
              Baa    -0.0140    -7.488    -2.672    -2.498  0.6840 -0.0322  0.7288
    46 H(1)   Bbb    -0.0055    -2.936    -1.048    -0.979  0.7270  0.1127 -0.6773
              Bcc     0.0195    10.423     3.719     3.477 -0.0603  0.9931  0.1005
 
              Baa    -0.0015    -0.802    -0.286    -0.267  0.1866 -0.5742  0.7972
    47 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264 -0.1491  0.7855  0.6007
              Bcc     0.0030     1.592     0.568     0.531  0.9711  0.2309 -0.0610
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 25 01:02:30 2021, MaxMem=  4294967296 cpu:        48.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 4.25928926D+00 7.25362326D-01 8.90824492D-01
 Polarizability= 2.49219806D+02-6.89134065D+00 2.28332848D+02
                -1.02500756D+00 7.49510843D+00 2.11544681D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -14.7816   -0.0023   -0.0022   -0.0011   10.9741   16.2020
 Low frequencies ---   25.5539   31.1325   32.0313
 Diagonal vibrational polarizability:
      312.2549099     361.4701103     799.6401775
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     23.5846                27.6410                31.4193
 Red. masses --      4.4042                 5.1893                 4.9329
 Frc consts  --      0.0014                 0.0023                 0.0029
 IR Inten    --     10.4318                 1.3055                 4.1361
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14   0.01  -0.16     0.21   0.01   0.06     0.12  -0.02  -0.14
     2   6     0.05  -0.01  -0.06     0.10   0.04   0.03     0.01  -0.04  -0.01
     3   1     0.18  -0.01  -0.25     0.22  -0.06   0.04     0.17  -0.03  -0.28
     4   1     0.22   0.08  -0.12     0.24   0.04   0.07     0.23   0.06  -0.08
     5   1     0.10  -0.03  -0.18     0.24   0.04   0.07     0.04  -0.08  -0.17
     6   6     0.01   0.04   0.01     0.10   0.16   0.01    -0.04  -0.01   0.13
     7   1     0.06   0.12   0.04     0.10   0.20   0.01     0.03   0.08   0.18
     8   1    -0.06   0.02   0.08     0.03   0.18  -0.01    -0.13  -0.04   0.21
     9   1     0.02   0.01  -0.02     0.16   0.18   0.02    -0.08  -0.06   0.09
    10   6     0.04   0.04  -0.02     0.01  -0.01   0.01     0.04   0.02   0.04
    11   1     0.00  -0.09  -0.08     0.10   0.00   0.03    -0.07  -0.14  -0.05
    12   1     0.05   0.09  -0.03    -0.01  -0.01   0.00     0.09   0.08   0.04
    13   6     0.00   0.01   0.00    -0.01   0.08  -0.02    -0.03   0.02   0.05
    14   6    -0.04   0.06  -0.02    -0.02   0.09  -0.04    -0.01   0.00   0.10
    15   6    -0.05   0.13  -0.13     0.00   0.09   0.02     0.01  -0.02   0.18
    16   1     0.02   0.11  -0.17     0.01   0.12   0.07    -0.04  -0.01   0.20
    17   1    -0.07   0.16  -0.15    -0.01   0.10   0.00     0.01  -0.03   0.22
    18   1    -0.10   0.16  -0.13     0.03   0.03   0.04     0.06  -0.03   0.18
    19   6    -0.14   0.08   0.05    -0.02   0.04  -0.10     0.05  -0.01   0.05
    20   1     0.00   0.02  -0.02    -0.05   0.14  -0.05    -0.07   0.02   0.10
    21   1    -0.17   0.12   0.06    -0.03   0.06  -0.11     0.06  -0.02   0.08
    22   1    -0.14   0.03   0.12    -0.04   0.04  -0.16     0.04   0.01   0.00
    23   1    -0.17   0.13   0.05     0.03  -0.01  -0.10     0.10  -0.03   0.05
    24   1     0.07  -0.01  -0.06     0.00   0.10   0.01    -0.08   0.03   0.09
    25  29     0.01  -0.01  -0.02    -0.03  -0.10   0.04    -0.01  -0.02  -0.07
    26  17     0.01  -0.03   0.00     0.04  -0.03   0.02     0.00   0.00  -0.09
    27   8    -0.08  -0.05  -0.01    -0.11  -0.17   0.01     0.01  -0.04  -0.08
    28   8    -0.01  -0.08  -0.07     0.02  -0.03   0.09     0.00   0.00  -0.05
    29   1     0.08  -0.14  -0.03     0.02   0.01   0.06    -0.01   0.02  -0.06
    30   1    -0.12   0.03  -0.11     0.06  -0.06   0.16     0.03  -0.03  -0.02
    31   1    -0.03  -0.02  -0.01    -0.08  -0.15   0.00     0.02  -0.04  -0.10
    32   1    -0.14  -0.14  -0.10    -0.14  -0.21  -0.04     0.02  -0.06  -0.08
    33   7    -0.06   0.06  -0.01     0.03   0.03   0.00     0.04  -0.01   0.04
    34   6     0.02  -0.06   0.11    -0.02   0.08  -0.06    -0.06   0.04  -0.04
    35   8     0.09  -0.10   0.12    -0.05   0.11  -0.07    -0.14   0.07  -0.05
    36   8    -0.03  -0.08   0.19    -0.02   0.04  -0.07    -0.02   0.04  -0.12
    37   1    -0.10   0.09   0.03     0.04   0.00  -0.04     0.07  -0.02   0.02
    38   1    -0.07   0.09  -0.07     0.04   0.02   0.03     0.06  -0.01   0.09
    39   1    -0.04   0.04   0.00     0.03   0.03   0.00     0.04  -0.01   0.01
    40   1     0.13  -0.07   0.04    -0.06   0.14  -0.05    -0.18   0.06   0.02
    41   6     0.00   0.03   0.04    -0.04   0.02  -0.04     0.01   0.01   0.13
    42   7     0.04   0.01  -0.04     0.00  -0.09   0.08     0.05   0.00  -0.03
    43   8    -0.02   0.01   0.04    -0.06  -0.01  -0.03    -0.03   0.00   0.09
    44   8     0.01   0.06   0.08    -0.06   0.07  -0.11     0.03   0.03   0.24
    45   1     0.05  -0.01  -0.04    -0.05  -0.15   0.08     0.10   0.00  -0.04
    46   1     0.05   0.01  -0.03     0.05  -0.10   0.13     0.05  -0.01  -0.05
    47   1    -0.02   0.06   0.11    -0.09   0.08  -0.14     0.00   0.02   0.28
                      4                      5                      6
                      A                      A                      A
 Frequencies --     42.0614                51.8937                54.7572
 Red. masses --      3.7103                 4.5462                 3.4002
 Frc consts  --      0.0039                 0.0072                 0.0060
 IR Inten    --      1.6737                 1.5604                 1.6701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.07   0.19     0.13   0.00   0.00    -0.11   0.04   0.05
     2   6     0.01   0.09   0.07     0.03   0.02   0.00     0.04   0.03   0.00
     3   1    -0.16   0.08   0.33     0.17  -0.04  -0.08    -0.18   0.07   0.23
     4   1    -0.22  -0.02   0.13     0.21   0.02   0.06    -0.26   0.00  -0.07
     5   1    -0.05   0.12   0.22     0.09   0.02   0.02     0.00   0.04   0.02
     6   6     0.03   0.02   0.01     0.00   0.11   0.06     0.10  -0.07  -0.15
     7   1     0.00  -0.09   0.00     0.05   0.14   0.10     0.01  -0.13  -0.22
     8   1     0.12   0.04  -0.06    -0.07   0.12   0.06     0.22  -0.09  -0.17
     9   1     0.00   0.06   0.06     0.01   0.13   0.08     0.12  -0.09  -0.16
    10   6     0.07   0.03   0.00     0.02  -0.01  -0.02     0.03   0.04   0.01
    11   1     0.04   0.19   0.07    -0.01  -0.01  -0.03     0.13   0.09   0.05
    12   1     0.13  -0.01   0.05     0.01  -0.03  -0.02     0.05   0.07   0.01
    13   6    -0.02   0.01   0.05    -0.07  -0.02  -0.02     0.00  -0.01  -0.06
    14   6    -0.06   0.04   0.00    -0.07  -0.01   0.04     0.02  -0.01   0.03
    15   6    -0.03   0.06   0.07    -0.07   0.02  -0.02     0.00   0.02  -0.05
    16   1     0.01   0.12   0.14    -0.08  -0.03  -0.10    -0.02  -0.07  -0.15
    17   1    -0.06   0.10   0.01    -0.07   0.02   0.04     0.02  -0.01   0.05
    18   1    -0.01  -0.03   0.09    -0.07   0.12  -0.05     0.00   0.15  -0.09
    19   6    -0.09  -0.03  -0.09    -0.08   0.06   0.14     0.03   0.09   0.17
    20   1    -0.09   0.12  -0.02    -0.06  -0.09   0.06     0.03  -0.13   0.07
    21   1    -0.13   0.01  -0.11    -0.07   0.04   0.17     0.06   0.06   0.23
    22   1    -0.13  -0.06  -0.16    -0.06   0.04   0.20     0.07   0.09   0.26
    23   1    -0.04  -0.11  -0.08    -0.11   0.14   0.12    -0.01   0.21   0.15
    24   1     0.01   0.05   0.09    -0.09  -0.04  -0.04    -0.03  -0.04  -0.09
    25  29     0.03  -0.02  -0.05     0.03  -0.01   0.02    -0.01  -0.03   0.01
    26  17     0.01  -0.07   0.01    -0.02  -0.05   0.02     0.04  -0.01   0.03
    27   8     0.01   0.01  -0.02     0.25   0.15   0.06    -0.06  -0.04   0.00
    28   8    -0.03  -0.10  -0.10    -0.06  -0.07  -0.02    -0.02  -0.05   0.01
    29   1    -0.12  -0.13  -0.07    -0.06  -0.09   0.00    -0.03  -0.05   0.01
    30   1    -0.05  -0.11  -0.21    -0.08  -0.05  -0.06     0.01  -0.08   0.01
    31   1     0.01   0.01   0.00     0.18   0.10   0.07    -0.05  -0.04   0.01
    32   1    -0.01   0.01  -0.03     0.34   0.28   0.19    -0.08  -0.05  -0.02
    33   7     0.00  -0.05   0.08    -0.04   0.01  -0.05     0.03   0.05  -0.10
    34   6    -0.04  -0.01   0.03    -0.08  -0.03  -0.05    -0.01  -0.02  -0.07
    35   8    -0.05   0.05   0.01    -0.13  -0.08  -0.03    -0.05  -0.08  -0.05
    36   8    -0.04  -0.06   0.03    -0.05   0.02  -0.09     0.01   0.03  -0.11
    37   1    -0.02  -0.08   0.06    -0.06   0.02  -0.03     0.03   0.07  -0.07
    38   1     0.01  -0.04   0.10    -0.03   0.04  -0.06     0.03   0.06  -0.10
    39   1     0.01  -0.07   0.09    -0.03  -0.02  -0.07     0.03   0.04  -0.12
    40   1    -0.05   0.09   0.02    -0.15  -0.11   0.01    -0.07  -0.12  -0.02
    41   6     0.05   0.04  -0.01     0.03  -0.01  -0.04    -0.01   0.04   0.05
    42   7     0.09   0.04  -0.09     0.02  -0.01   0.00     0.03   0.02  -0.01
    43   8     0.02   0.03  -0.02     0.05  -0.02   0.02    -0.04   0.01   0.06
    44   8     0.05   0.06   0.02     0.01   0.00  -0.13    -0.01   0.08   0.08
    45   1     0.17   0.11  -0.11     0.00   0.00   0.01     0.05   0.06  -0.02
    46   1     0.08   0.00  -0.20     0.03  -0.02   0.00     0.04   0.00  -0.06
    47   1     0.03   0.07   0.02     0.02   0.00  -0.13    -0.04   0.08   0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --     60.6300                64.3543                82.3875
 Red. masses --      3.9163                 4.5618                 4.8696
 Frc consts  --      0.0085                 0.0111                 0.0195
 IR Inten    --     13.2424                 0.8650                 2.9570
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.04    -0.02   0.02  -0.03    -0.01   0.00   0.02
     2   6    -0.08   0.02   0.03    -0.09   0.02   0.01    -0.01   0.01  -0.01
     3   1     0.02  -0.01  -0.06     0.02   0.01  -0.15    -0.03  -0.02   0.07
     4   1     0.07   0.00   0.11     0.07   0.03   0.05    -0.05   0.00  -0.01
     5   1    -0.09   0.03   0.07    -0.11   0.02  -0.01     0.04   0.01   0.02
     6   6    -0.14   0.07   0.15    -0.14   0.06   0.13     0.01   0.03  -0.06
     7   1    -0.06   0.06   0.22    -0.07   0.07   0.20    -0.02   0.03  -0.08
     8   1    -0.20   0.10   0.13    -0.21   0.07   0.14     0.01   0.03  -0.07
     9   1    -0.19   0.11   0.20    -0.19   0.07   0.16     0.05   0.03  -0.06
    10   6    -0.01  -0.01  -0.03    -0.03   0.02  -0.02    -0.04   0.00   0.00
    11   1    -0.16   0.03  -0.04    -0.17   0.00  -0.05     0.01   0.01   0.01
    12   1     0.03  -0.05   0.01    -0.01  -0.01   0.00    -0.03   0.03   0.00
    13   6     0.00   0.03  -0.01     0.07  -0.04  -0.04     0.06   0.04  -0.03
    14   6     0.07  -0.05   0.02     0.00   0.04   0.00     0.06   0.05   0.01
    15   6     0.01  -0.11  -0.06     0.08   0.14   0.08     0.12   0.04   0.17
    16   1    -0.06  -0.19  -0.14     0.14   0.19   0.12     0.10   0.11   0.27
    17   1     0.07  -0.19   0.00     0.01   0.22   0.08     0.09   0.08   0.16
    18   1    -0.03  -0.01  -0.09     0.15   0.09   0.09     0.20  -0.06   0.20
    19   6     0.14   0.04   0.12    -0.05   0.00  -0.04     0.11  -0.02  -0.10
    20   1     0.14  -0.13   0.04    -0.08   0.07   0.01    -0.04   0.11   0.00
    21   1     0.22  -0.04   0.10    -0.12   0.08   0.03     0.08   0.02  -0.03
    22   1     0.22   0.11   0.21    -0.13  -0.09  -0.13     0.04  -0.04  -0.25
    23   1     0.03   0.12   0.11     0.08  -0.03  -0.06     0.27  -0.08  -0.11
    24   1    -0.05  -0.01  -0.02     0.11  -0.03  -0.04     0.07   0.00  -0.08
    25  29    -0.01  -0.03  -0.03    -0.01   0.02   0.01    -0.06  -0.04  -0.02
    26  17     0.07  -0.02   0.07     0.07   0.02   0.09     0.01   0.03  -0.05
    27   8    -0.08   0.01   0.00    -0.11   0.02   0.03     0.14   0.11   0.00
    28   8    -0.06  -0.12  -0.07     0.03   0.01   0.01    -0.14  -0.10  -0.03
    29   1    -0.07  -0.15  -0.04    -0.08   0.04   0.00    -0.14  -0.14   0.00
    30   1    -0.10  -0.08  -0.14     0.12  -0.10   0.00    -0.16  -0.10  -0.08
    31   1    -0.02   0.05   0.04    -0.09   0.03   0.06     0.21   0.15   0.02
    32   1    -0.11  -0.03  -0.05    -0.14   0.01  -0.01     0.17   0.07   0.02
    33   7    -0.03   0.07  -0.02     0.14  -0.05  -0.05     0.04   0.10  -0.06
    34   6     0.03   0.08   0.01     0.03  -0.12  -0.06     0.06  -0.02   0.03
    35   8     0.07   0.11  -0.01    -0.05  -0.21  -0.03     0.10  -0.08   0.06
    36   8     0.01   0.08   0.04     0.06  -0.10  -0.12     0.04  -0.02   0.07
    37   1    -0.03   0.09   0.00     0.14  -0.05  -0.06     0.03   0.14  -0.02
    38   1    -0.04   0.06  -0.04     0.16  -0.03  -0.03     0.02   0.11  -0.10
    39   1    -0.03   0.07  -0.01     0.14  -0.06  -0.07     0.03   0.11  -0.07
    40   1     0.08   0.09  -0.02    -0.06  -0.20   0.00     0.12  -0.07   0.01
    41   6    -0.01  -0.01  -0.04    -0.01   0.01  -0.03    -0.08   0.00   0.04
    42   7     0.00   0.00  -0.09    -0.02   0.05  -0.05    -0.04  -0.04   0.00
    43   8    -0.01  -0.01  -0.04    -0.01   0.03  -0.05    -0.09  -0.06   0.14
    44   8    -0.01  -0.01  -0.04     0.00  -0.01  -0.01    -0.11   0.08  -0.04
    45   1     0.05   0.06  -0.10     0.00   0.10  -0.05    -0.04  -0.06  -0.01
    46   1    -0.01  -0.02  -0.16    -0.04   0.03  -0.11    -0.02  -0.04   0.01
    47   1    -0.01  -0.01  -0.04     0.01  -0.02  -0.01    -0.14   0.07   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --     88.2362               110.9090               114.5797
 Red. masses --      4.5734                 7.8178                 5.9721
 Frc consts  --      0.0210                 0.0567                 0.0462
 IR Inten    --     15.1543                 1.0822                20.7752
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.02    -0.02   0.00  -0.02     0.01  -0.02   0.06
     2   6    -0.03   0.01   0.00    -0.03   0.00  -0.02     0.00  -0.01   0.03
     3   1    -0.02  -0.01   0.03    -0.01   0.01  -0.05     0.01  -0.04   0.09
     4   1    -0.03   0.00   0.01     0.00   0.00   0.00     0.00  -0.03   0.05
     5   1    -0.01   0.01   0.02    -0.05   0.00  -0.01     0.04   0.00   0.07
     6   6    -0.03   0.02   0.00    -0.04   0.02   0.00     0.01   0.03  -0.01
     7   1    -0.03   0.02   0.00    -0.03   0.01   0.01     0.00   0.03  -0.02
     8   1    -0.03   0.03  -0.01    -0.06   0.04  -0.02     0.00   0.04  -0.02
     9   1    -0.02   0.03   0.00    -0.04   0.04   0.02     0.05   0.04   0.00
    10   6    -0.03   0.00   0.00    -0.01   0.00  -0.02    -0.02  -0.02   0.02
    11   1    -0.03   0.01   0.00    -0.04   0.01  -0.03     0.02   0.00   0.04
    12   1    -0.02   0.01   0.00    -0.02   0.00  -0.02     0.00  -0.01   0.02
    13   6     0.12  -0.01   0.08     0.01  -0.04   0.02    -0.03  -0.05   0.06
    14   6     0.08   0.03   0.02     0.01  -0.03   0.02    -0.05  -0.04  -0.03
    15   6     0.05   0.11  -0.15     0.00  -0.02  -0.03    -0.08  -0.05  -0.11
    16   1     0.13   0.07  -0.24     0.00  -0.05  -0.07    -0.04  -0.04  -0.12
    17   1     0.03   0.13  -0.16     0.00  -0.03  -0.01    -0.07  -0.05  -0.17
    18   1    -0.03   0.18  -0.16    -0.02   0.02  -0.04    -0.15  -0.06  -0.10
    19   6    -0.04   0.08   0.14    -0.01  -0.01   0.06    -0.12  -0.07  -0.04
    20   1     0.17  -0.02   0.02     0.04  -0.06   0.02     0.01  -0.02  -0.05
    21   1    -0.04   0.08   0.07     0.00  -0.02   0.04    -0.12  -0.07  -0.13
    22   1     0.00   0.05   0.28     0.01  -0.01   0.11    -0.09  -0.07   0.01
    23   1    -0.18   0.13   0.14    -0.06   0.01   0.06    -0.19  -0.11  -0.02
    24   1     0.15   0.05   0.14     0.01  -0.02   0.05    -0.02  -0.01   0.10
    25  29    -0.06  -0.04  -0.03     0.08   0.07   0.05    -0.02  -0.01  -0.09
    26  17    -0.08  -0.05  -0.04     0.05   0.10  -0.09     0.17   0.07   0.04
    27   8     0.08   0.07  -0.01    -0.11  -0.12   0.01    -0.02   0.11  -0.03
    28   8     0.05   0.04   0.02    -0.19  -0.04  -0.02     0.13   0.05  -0.02
    29   1    -0.02   0.08  -0.01    -0.36  -0.10   0.04     0.27   0.11  -0.08
    30   1     0.15  -0.08   0.07    -0.17  -0.12  -0.20     0.11   0.12   0.13
    31   1     0.08   0.07  -0.01    -0.04  -0.08  -0.02     0.23   0.26   0.04
    32   1     0.12   0.09   0.04    -0.26  -0.30  -0.19    -0.12  -0.13  -0.20
    33   7     0.15  -0.12   0.13     0.05  -0.07   0.03    -0.02  -0.11   0.09
    34   6     0.09  -0.01   0.01    -0.02  -0.05  -0.03    -0.01   0.02   0.02
    35   8     0.04   0.12  -0.04    -0.05   0.12  -0.10    -0.03  -0.08   0.07
    36   8     0.11  -0.10  -0.03    -0.03  -0.23  -0.01     0.03   0.19  -0.04
    37   1     0.15  -0.18   0.07     0.05  -0.10   0.01    -0.03  -0.13   0.07
    38   1     0.17  -0.14   0.18     0.07  -0.07   0.06    -0.01  -0.10   0.12
    39   1     0.16  -0.12   0.16     0.05  -0.08   0.03    -0.01  -0.12   0.10
    40   1     0.03   0.17   0.00    -0.05   0.24  -0.07    -0.05  -0.18   0.09
    41   6    -0.06   0.01   0.00     0.03  -0.02   0.04    -0.05  -0.02   0.06
    42   7    -0.03  -0.02  -0.01    -0.01   0.05   0.00    -0.02  -0.05  -0.01
    43   8    -0.07  -0.01   0.01     0.10  -0.10   0.33    -0.03  -0.09   0.21
    44   8    -0.06   0.03   0.00    -0.04   0.04  -0.22    -0.08   0.05  -0.06
    45   1    -0.03  -0.03  -0.01    -0.01   0.07   0.01     0.00  -0.16  -0.01
    46   1    -0.02  -0.03  -0.01    -0.03   0.05  -0.01    -0.03  -0.01   0.08
    47   1    -0.08   0.04   0.01     0.00   0.01  -0.14    -0.09   0.04  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    119.4944               122.3574               138.3658
 Red. masses --      5.4456                 3.8498                 6.6840
 Frc consts  --      0.0458                 0.0340                 0.0754
 IR Inten    --     16.0818                25.2001                 8.5025
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.01  -0.01     0.08  -0.05   0.08    -0.09   0.05  -0.05
     2   6     0.05  -0.01   0.01     0.06  -0.03   0.05    -0.07   0.04  -0.03
     3   1     0.07  -0.03   0.01     0.08  -0.07   0.09    -0.10   0.06  -0.03
     4   1     0.06   0.02  -0.03     0.08  -0.05   0.07    -0.11   0.05  -0.06
     5   1     0.11  -0.02  -0.03     0.11  -0.03   0.09    -0.08   0.04  -0.06
     6   6     0.07   0.00  -0.05     0.08   0.00  -0.01    -0.08   0.02   0.01
     7   1     0.04   0.05  -0.10     0.05   0.03  -0.05    -0.06  -0.01   0.03
     8   1     0.08  -0.03  -0.02     0.08   0.00   0.00    -0.08   0.02   0.00
     9   1     0.12  -0.04  -0.10     0.14  -0.01  -0.03    -0.12   0.02   0.02
    10   6    -0.03  -0.01   0.03    -0.01  -0.05   0.05    -0.02   0.05  -0.03
    11   1     0.08  -0.04   0.04     0.09  -0.05   0.08    -0.08   0.05  -0.05
    12   1    -0.06   0.00   0.01    -0.03  -0.05   0.04     0.01   0.06  -0.02
    13   6     0.01  -0.04   0.04    -0.01   0.01  -0.04    -0.07   0.00  -0.05
    14   6    -0.01  -0.03   0.00     0.01   0.00   0.01    -0.04  -0.03   0.00
    15   6    -0.02  -0.03  -0.06     0.02   0.00   0.05    -0.05  -0.07   0.02
    16   1     0.00  -0.04  -0.08    -0.01  -0.02   0.04    -0.11  -0.09   0.01
    17   1    -0.02  -0.03  -0.08     0.02  -0.01   0.09    -0.03  -0.10   0.06
    18   1    -0.06  -0.02  -0.06     0.05   0.02   0.04    -0.03  -0.04   0.01
    19   6    -0.05  -0.04   0.01     0.05   0.03   0.03     0.01  -0.01   0.00
    20   1     0.04  -0.03  -0.01    -0.02  -0.02   0.02    -0.04  -0.04   0.00
    21   1    -0.05  -0.04  -0.03     0.06   0.02   0.08     0.01  -0.01   0.05
    22   1    -0.03  -0.04   0.06     0.04   0.03   0.01    -0.01  -0.01  -0.03
    23   1    -0.10  -0.05   0.02     0.09   0.06   0.01     0.05   0.02  -0.01
    24   1     0.01  -0.01   0.07    -0.02  -0.01  -0.07    -0.08  -0.04  -0.09
    25  29    -0.01   0.02   0.00    -0.01   0.05  -0.06     0.01  -0.08   0.02
    26  17     0.16   0.11   0.03    -0.03  -0.02   0.06     0.16   0.01  -0.02
    27   8     0.06   0.04  -0.03    -0.11   0.16   0.07     0.15   0.02   0.01
    28   8    -0.25  -0.04  -0.01     0.06   0.02  -0.10     0.18   0.14   0.13
    29   1    -0.60  -0.03   0.01     0.23  -0.01  -0.09     0.12   0.30   0.01
    30   1    -0.16  -0.21  -0.22    -0.01   0.12  -0.03     0.26   0.09   0.26
    31   1     0.07   0.05  -0.04     0.24   0.38   0.16     0.16   0.02   0.04
    32   1     0.10   0.05   0.01    -0.29  -0.24  -0.22     0.20   0.06   0.08
    33   7     0.03  -0.08   0.06     0.00   0.05  -0.07    -0.05   0.06  -0.08
    34   6    -0.01  -0.03   0.01    -0.02  -0.04  -0.03    -0.07  -0.06   0.01
    35   8    -0.02   0.03  -0.01    -0.02   0.06  -0.07    -0.01   0.10  -0.06
    36   8     0.00  -0.07   0.00    -0.06  -0.18   0.02    -0.14  -0.27   0.12
    37   1     0.02  -0.10   0.04     0.00   0.06  -0.05     0.04   0.09  -0.08
    38   1     0.04  -0.08   0.08    -0.01   0.05  -0.08    -0.07   0.02  -0.06
    39   1     0.03  -0.09   0.07     0.00   0.05  -0.07    -0.10   0.10  -0.13
    40   1    -0.02   0.06   0.00     0.00   0.15  -0.08     0.03   0.23  -0.11
    41   6    -0.04   0.01  -0.03    -0.01  -0.04   0.02    -0.05   0.05   0.00
    42   7    -0.04  -0.05   0.08    -0.02  -0.06   0.06    -0.01   0.01  -0.06
    43   8    -0.09   0.07  -0.23     0.00  -0.02   0.00    -0.08   0.04  -0.01
    44   8     0.00  -0.04   0.14     0.00  -0.06   0.03    -0.05   0.09   0.05
    45   1    -0.08  -0.11   0.09    -0.01  -0.25   0.06     0.00   0.09  -0.06
    46   1    -0.02  -0.04   0.15    -0.03   0.00   0.22     0.02  -0.03  -0.14
    47   1    -0.03  -0.02   0.08     0.00  -0.05   0.00    -0.08   0.09   0.07
                     16                     17                     18
                      A                      A                      A
 Frequencies --    148.5560               160.6144               176.7641
 Red. masses --      3.8777                 3.6337                 5.0586
 Frc consts  --      0.0504                 0.0552                 0.0931
 IR Inten    --     15.7296                63.3585                16.9552
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.02     0.03  -0.01  -0.01    -0.03  -0.02  -0.02
     2   6    -0.03   0.00   0.02     0.02  -0.01  -0.01    -0.03  -0.01  -0.01
     3   1    -0.02  -0.01   0.03     0.03  -0.02  -0.01    -0.02  -0.02  -0.02
     4   1    -0.02   0.00   0.02     0.03  -0.01   0.00    -0.02  -0.01  -0.01
     5   1     0.00  -0.01   0.02     0.03  -0.01  -0.01    -0.03  -0.01  -0.01
     6   6    -0.02   0.03  -0.02     0.02  -0.01  -0.01    -0.03  -0.01  -0.01
     7   1    -0.04   0.07  -0.04     0.02   0.00  -0.02    -0.03  -0.01  -0.01
     8   1    -0.04   0.02   0.00     0.02  -0.01  -0.01    -0.04   0.00  -0.02
     9   1     0.02   0.02  -0.04     0.03  -0.01  -0.02    -0.03   0.00   0.00
    10   6    -0.08   0.00   0.04     0.02  -0.01   0.00    -0.03  -0.02  -0.01
    11   1    -0.02  -0.03   0.04     0.02  -0.01   0.00    -0.03  -0.01  -0.02
    12   1    -0.10   0.01   0.02     0.02   0.00   0.00    -0.01   0.00  -0.01
    13   6     0.00   0.00  -0.01     0.00   0.01  -0.01     0.00   0.03   0.01
    14   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.02  -0.01
    15   6     0.01   0.01   0.01     0.01   0.01   0.01     0.00   0.00  -0.01
    16   1     0.01   0.00   0.01     0.00   0.01   0.02    -0.02  -0.01  -0.02
    17   1     0.01   0.01   0.02     0.01   0.01   0.02     0.01  -0.02  -0.01
    18   1     0.02   0.01   0.01     0.02   0.01   0.01    -0.01   0.01  -0.01
    19   6     0.01   0.00   0.00     0.02   0.02   0.00     0.02   0.02  -0.01
    20   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.02  -0.01
    21   1     0.01   0.00   0.01     0.03   0.01   0.02     0.05  -0.01  -0.04
    22   1     0.01   0.01   0.00     0.02   0.02   0.00     0.05   0.05   0.00
    23   1     0.01   0.01   0.00     0.03   0.03   0.00    -0.01   0.01  -0.01
    24   1     0.00   0.00  -0.01     0.00   0.00  -0.03     0.00   0.03   0.01
    25  29     0.06   0.09  -0.01    -0.02   0.01  -0.07     0.16   0.01   0.00
    26  17     0.01  -0.06   0.06     0.00  -0.08   0.14    -0.02  -0.13  -0.05
    27   8     0.08  -0.11  -0.17     0.04  -0.08  -0.09    -0.08   0.11   0.02
    28   8     0.09  -0.13  -0.05    -0.11   0.21   0.04    -0.08   0.08   0.15
    29   1     0.43  -0.27   0.02    -0.65   0.44  -0.09    -0.49   0.22   0.08
    30   1    -0.08   0.10   0.00     0.05  -0.02  -0.10    -0.02  -0.04  -0.02
    31   1    -0.29  -0.33  -0.35    -0.23  -0.24  -0.23     0.25   0.31   0.18
    32   1     0.24   0.22   0.08     0.16   0.15   0.09    -0.33  -0.24  -0.33
    33   7     0.00   0.00  -0.01    -0.01   0.02  -0.02     0.00   0.01   0.02
    34   6     0.00  -0.01  -0.01     0.00   0.00   0.01     0.00   0.03   0.01
    35   8    -0.01   0.01  -0.02     0.02   0.00   0.00    -0.02  -0.04   0.03
    36   8     0.00  -0.03  -0.01    -0.01  -0.02   0.03     0.02   0.08  -0.02
    37   1    -0.04   0.00   0.01    -0.01   0.03  -0.02    -0.03   0.00   0.01
    38   1     0.01   0.03  -0.03    -0.02   0.02  -0.02     0.01   0.03   0.01
    39   1     0.03  -0.03   0.00    -0.01   0.03  -0.01     0.02  -0.02   0.02
    40   1    -0.01   0.03  -0.01     0.03   0.01  -0.01    -0.03  -0.06   0.04
    41   6    -0.09   0.00   0.02     0.02  -0.02   0.02    -0.08   0.00  -0.01
    42   7    -0.09  -0.02   0.07     0.02   0.00  -0.01    -0.03  -0.05   0.00
    43   8    -0.10   0.01   0.01     0.04  -0.04   0.08    -0.13  -0.02  -0.04
    44   8    -0.11   0.02   0.02     0.01   0.00  -0.03    -0.10   0.07   0.03
    45   1    -0.14  -0.11   0.08     0.02   0.00  -0.01    -0.05  -0.09   0.00
    46   1    -0.11   0.04   0.20     0.02  -0.01  -0.02    -0.02  -0.04   0.04
    47   1    -0.12   0.03   0.00     0.02  -0.01  -0.01    -0.16   0.09   0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    184.4187               198.0123               208.7780
 Red. masses --      3.8131                 2.7031                 2.6223
 Frc consts  --      0.0764                 0.0624                 0.0673
 IR Inten    --     19.4898                 2.5404                 2.8991
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.05  -0.04   0.11    -0.02   0.06   0.04
     2   6     0.00   0.00   0.00     0.00   0.01  -0.05    -0.02   0.07  -0.03
     3   1     0.00   0.00  -0.01     0.09  -0.08   0.01     0.07   0.12  -0.27
     4   1     0.00   0.00   0.00     0.14  -0.17   0.23     0.20  -0.09   0.27
     5   1    -0.01   0.00   0.00    -0.05   0.07   0.23    -0.35   0.12   0.16
     6   6     0.00  -0.01   0.00     0.01   0.11  -0.08     0.00   0.11  -0.10
     7   1     0.00  -0.01   0.01     0.00   0.24  -0.11    -0.04   0.36  -0.17
     8   1     0.00  -0.01   0.00    -0.06   0.09  -0.01    -0.07   0.04   0.09
     9   1    -0.01   0.00   0.01     0.11   0.07  -0.14     0.13  -0.03  -0.27
    10   6     0.00   0.00   0.00    -0.01  -0.05  -0.10    -0.06   0.04  -0.04
    11   1     0.00   0.00   0.00     0.01   0.06  -0.06     0.00   0.10  -0.02
    12   1     0.00   0.00   0.00     0.02  -0.05  -0.08    -0.11   0.03  -0.06
    13   6    -0.03  -0.14  -0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    14   6    -0.07  -0.09   0.06    -0.01   0.00   0.00     0.00   0.00   0.00
    15   6     0.03   0.08   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.14   0.16   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.08   0.22   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.11   0.01   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.18  -0.08   0.11    -0.01   0.00   0.00     0.01   0.00   0.00
    20   1    -0.16  -0.11   0.08    -0.01   0.00   0.00     0.00   0.00   0.00
    21   1    -0.33   0.08   0.30    -0.01   0.01   0.02     0.01   0.00  -0.01
    22   1    -0.33  -0.29   0.03    -0.02  -0.01   0.00     0.01   0.01   0.00
    23   1     0.03  -0.02   0.06     0.01   0.00   0.00    -0.01   0.00   0.00
    24   1    -0.07  -0.18  -0.08    -0.01  -0.01  -0.01     0.00   0.00   0.00
    25  29     0.01   0.00   0.00     0.03   0.00   0.02    -0.02  -0.01   0.00
    26  17     0.01  -0.01  -0.01    -0.03   0.06   0.00     0.04  -0.07  -0.03
    27   8    -0.02   0.02  -0.01    -0.04  -0.01   0.06    -0.01   0.03  -0.07
    28   8    -0.01   0.00   0.03     0.03   0.04  -0.04    -0.02  -0.04   0.08
    29   1    -0.02   0.01   0.02    -0.08   0.05  -0.03     0.03  -0.03   0.07
    30   1    -0.04   0.02   0.03     0.08  -0.04  -0.09    -0.05   0.01   0.12
    31   1     0.03   0.04   0.01    -0.32  -0.19   0.11     0.12   0.11  -0.07
    32   1    -0.04  -0.02  -0.05     0.09   0.39   0.30    -0.07  -0.12  -0.18
    33   7    -0.04  -0.05  -0.09     0.00   0.00  -0.01     0.00   0.00   0.01
    34   6     0.05   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.21   0.14  -0.11     0.01   0.01  -0.01     0.00   0.00   0.00
    36   8     0.02   0.11   0.01    -0.01   0.01   0.01     0.00  -0.01   0.00
    37   1    -0.04   0.00  -0.04     0.03   0.00  -0.02    -0.02   0.00   0.01
    38   1    -0.05  -0.03  -0.14     0.00  -0.02   0.01     0.00   0.02   0.00
    39   1    -0.05  -0.05  -0.12    -0.01   0.02  -0.02     0.01  -0.01   0.01
    40   1     0.18  -0.06  -0.10     0.01  -0.01  -0.01     0.00   0.00   0.01
    41   6     0.00   0.00   0.00    -0.03  -0.07  -0.01     0.03   0.00   0.01
    42   7     0.00   0.00   0.01     0.00  -0.03  -0.13    -0.07   0.05   0.03
    43   8     0.00   0.00  -0.01    -0.06  -0.11   0.02     0.09   0.02   0.05
    44   8     0.00   0.00   0.00    -0.02  -0.04   0.11     0.06  -0.13   0.06
    45   1    -0.01  -0.01   0.01     0.01   0.11  -0.13    -0.12   0.01   0.04
    46   1     0.00   0.00   0.02    -0.01  -0.07  -0.24    -0.06   0.07   0.09
    47   1    -0.01   0.01  -0.01    -0.05  -0.06   0.21     0.17  -0.17   0.14
                     22                     23                     24
                      A                      A                      A
 Frequencies --    216.7767               224.4590               253.5900
 Red. masses --      1.2955                 1.7294                 1.6521
 Frc consts  --      0.0359                 0.0513                 0.0626
 IR Inten    --      3.8862                54.5362                37.3044
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.02     0.01  -0.01   0.00     0.00  -0.01   0.00
     2   6    -0.01   0.01   0.01     0.02  -0.02   0.03     0.00  -0.01   0.02
     3   1    -0.13  -0.11   0.47     0.06   0.03  -0.16     0.01   0.00  -0.04
     4   1    -0.33   0.21  -0.39     0.12  -0.04   0.10     0.03   0.00   0.02
     5   1     0.54  -0.05  -0.18    -0.15  -0.02   0.03    -0.03  -0.02   0.00
     6   6    -0.01   0.07   0.00     0.02  -0.06   0.02     0.01  -0.01   0.00
     7   1     0.00   0.11   0.00     0.01  -0.10   0.02    -0.01   0.09  -0.04
     8   1    -0.06   0.09   0.00     0.07  -0.07   0.01    -0.02  -0.04   0.07
     9   1     0.02   0.09   0.01     0.00  -0.06   0.03     0.06  -0.06  -0.07
    10   6    -0.03   0.00   0.01     0.01   0.00   0.05    -0.01   0.00   0.03
    11   1    -0.01  -0.02   0.02     0.02  -0.03   0.04     0.01  -0.03   0.04
    12   1    -0.03  -0.01   0.01     0.00   0.00   0.04     0.00   0.00   0.04
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.04
    14   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.05
    16   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.29  -0.22  -0.16
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.13   0.45
    18   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.11   0.35  -0.07
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.06  -0.02
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.03  -0.01
    21   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.11  -0.04  -0.10
    22   1     0.00   0.00   0.00     0.01   0.01   0.00     0.11   0.17   0.03
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.05   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.06   0.01
    25  29     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.01   0.00
    26  17     0.01  -0.02  -0.02     0.03  -0.02  -0.05     0.00   0.00  -0.01
    27   8    -0.03   0.03  -0.01    -0.10   0.10  -0.03     0.00   0.00   0.00
    28   8     0.00  -0.01   0.02    -0.01  -0.02   0.04     0.05  -0.02  -0.02
    29   1    -0.04   0.00   0.01     0.01  -0.01   0.03    -0.26   0.01  -0.02
    30   1     0.02  -0.03   0.00    -0.02  -0.01   0.06     0.20  -0.25  -0.13
    31   1    -0.11  -0.03   0.03    -0.47  -0.14   0.11     0.02   0.01  -0.01
    32   1     0.00   0.17   0.06     0.08   0.68   0.31    -0.01  -0.03  -0.02
    33   7     0.00   0.00   0.00     0.00   0.01   0.00     0.05  -0.09  -0.01
    34   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.02   0.00  -0.02
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.02  -0.01
    36   8     0.00   0.00   0.00     0.00  -0.02   0.01    -0.06   0.04   0.05
    37   1     0.01   0.00   0.00     0.00   0.01   0.00     0.13  -0.16  -0.10
    38   1     0.00   0.00   0.00     0.00   0.01   0.00     0.08  -0.14   0.11
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.08  -0.01
    40   1     0.00   0.00   0.00     0.00   0.02   0.00     0.10  -0.09  -0.06
    41   6     0.00  -0.02   0.01     0.01   0.01   0.01    -0.01   0.01   0.01
    42   7    -0.03   0.01   0.00     0.01   0.01   0.05     0.00   0.01   0.01
    43   8     0.03   0.00   0.02     0.01   0.02   0.01     0.00   0.02   0.00
    44   8     0.01  -0.07   0.02     0.00   0.02  -0.04    -0.01   0.00  -0.02
    45   1    -0.02   0.05   0.00     0.00   0.03   0.05     0.02   0.04   0.00
    46   1    -0.03   0.00  -0.04     0.00   0.02   0.05    -0.01  -0.01  -0.04
    47   1     0.06  -0.09   0.03    -0.01   0.03  -0.09     0.00   0.00  -0.05
                     25                     26                     27
                      A                      A                      A
 Frequencies --    261.2284               264.2974               272.5137
 Red. masses --      1.2485                 1.9219                 1.4717
 Frc consts  --      0.0502                 0.0791                 0.0644
 IR Inten    --     14.0445                 4.5188                 6.7114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01    -0.06   0.03  -0.03    -0.01   0.02  -0.01
     2   6     0.02   0.02  -0.04    -0.03   0.00   0.03     0.00   0.02  -0.01
     3   1     0.00  -0.01   0.04    -0.05   0.07  -0.05     0.00   0.03  -0.02
     4   1    -0.01  -0.01   0.00    -0.06   0.06  -0.05     0.00   0.01   0.00
     5   1     0.04   0.04   0.02    -0.08  -0.02  -0.07    -0.02   0.02   0.00
     6   6     0.00   0.00   0.01    -0.01   0.03  -0.02     0.00   0.01   0.00
     7   1     0.03  -0.28   0.09    -0.05   0.41  -0.11     0.01  -0.11   0.03
     8   1     0.08   0.08  -0.20    -0.14  -0.09   0.28     0.04   0.04  -0.08
     9   1    -0.14   0.16   0.20     0.16  -0.19  -0.28    -0.06   0.06   0.08
    10   6     0.01   0.00  -0.06    -0.02   0.01   0.05    -0.01   0.01  -0.02
    11   1     0.00   0.05  -0.06    -0.02  -0.03   0.05     0.00   0.03  -0.02
    12   1    -0.01   0.01  -0.07     0.00   0.01   0.07    -0.02   0.02  -0.02
    13   6     0.01  -0.01   0.00     0.01  -0.01   0.01    -0.02   0.00  -0.04
    14   6    -0.01   0.00   0.01     0.01  -0.01   0.01    -0.02   0.02  -0.02
    15   6     0.01   0.02   0.02     0.02   0.02   0.01     0.00   0.02   0.05
    16   1    -0.16  -0.18  -0.19    -0.05  -0.09  -0.12     0.15   0.24   0.30
    17   1     0.07  -0.07   0.36     0.05  -0.02   0.19    -0.08   0.13  -0.25
    18   1     0.13   0.34  -0.08     0.08   0.20  -0.05    -0.05  -0.32   0.16
    19   6    -0.02  -0.02  -0.02    -0.02  -0.04  -0.01     0.05   0.08   0.02
    20   1    -0.03   0.02   0.00     0.00   0.00   0.01    -0.05   0.00  -0.01
    21   1     0.05  -0.09  -0.18     0.01  -0.06  -0.12     0.22  -0.11  -0.19
    22   1     0.07   0.07   0.05     0.03   0.01   0.04     0.25   0.29   0.23
    23   1    -0.16  -0.08   0.02    -0.11  -0.08   0.02    -0.27   0.10   0.07
    24   1     0.02  -0.01   0.00     0.01  -0.02   0.00     0.00   0.04  -0.01
    25  29     0.00   0.00   0.00     0.03  -0.04  -0.02     0.01  -0.01  -0.01
    26  17     0.00   0.00   0.01     0.00   0.01   0.01     0.01   0.00   0.00
    27   8    -0.01   0.01  -0.02     0.01  -0.05   0.11     0.00  -0.01   0.04
    28   8    -0.05   0.02   0.04    -0.05   0.06  -0.08    -0.02   0.02  -0.02
    29   1     0.29  -0.03   0.04     0.20   0.05  -0.09     0.13   0.01  -0.02
    30   1    -0.20   0.24   0.16    -0.19   0.27  -0.01    -0.09   0.13   0.03
    31   1    -0.01   0.00  -0.02    -0.06  -0.10   0.17    -0.02  -0.03   0.06
    32   1     0.01   0.02   0.00     0.03   0.07   0.17     0.01   0.03   0.06
    33   7     0.00  -0.01   0.01    -0.01   0.02   0.01    -0.03  -0.09   0.01
    34   6     0.01  -0.01   0.00     0.01   0.00   0.00    -0.01  -0.01  -0.03
    35   8     0.01   0.01  -0.01    -0.01   0.01   0.00     0.04  -0.03  -0.02
    36   8     0.01  -0.01  -0.01     0.03   0.01  -0.02    -0.03   0.01   0.01
    37   1    -0.13  -0.01   0.05    -0.14   0.03   0.07    -0.09  -0.16  -0.03
    38   1     0.03   0.10  -0.07     0.02   0.12  -0.09    -0.02  -0.09   0.02
    39   1     0.07  -0.09   0.03     0.06  -0.06   0.03     0.00  -0.12   0.07
    40   1     0.00   0.00   0.00    -0.02   0.00   0.02     0.05  -0.07  -0.05
    41   6     0.01  -0.01  -0.02    -0.01   0.03   0.02     0.00   0.01   0.00
    42   7     0.00  -0.01  -0.01    -0.01  -0.03   0.03    -0.01  -0.02   0.02
    43   8     0.00  -0.04   0.00     0.01   0.06   0.00     0.00   0.01   0.01
    44   8     0.02   0.01   0.03    -0.01  -0.01  -0.02     0.00  -0.01   0.01
    45   1    -0.05  -0.05   0.00    -0.01  -0.09   0.03    -0.05  -0.07   0.02
    46   1     0.01   0.01   0.06     0.00  -0.01   0.09     0.00   0.00   0.08
    47   1     0.01   0.00   0.08     0.01   0.00  -0.06     0.02  -0.02   0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    280.5415               297.4287               311.8891
 Red. masses --      1.7107                 1.4571                 6.3528
 Frc consts  --      0.0793                 0.0759                 0.3641
 IR Inten    --      4.8057                20.5102                61.6694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.07   0.03    -0.02   0.00   0.00    -0.09   0.11  -0.06
     2   6    -0.01  -0.06   0.02     0.00   0.00  -0.01     0.03   0.06  -0.01
     3   1    -0.02  -0.09   0.11    -0.04   0.00   0.04    -0.11   0.21  -0.05
     4   1    -0.05  -0.05  -0.03    -0.06  -0.01  -0.03    -0.14   0.09  -0.09
     5   1     0.09  -0.06   0.01     0.01   0.00  -0.01    -0.14   0.04  -0.10
     6   6     0.00  -0.01   0.00    -0.01   0.01   0.01     0.01   0.02   0.05
     7   1    -0.01   0.39  -0.08     0.01   0.13   0.00     0.06   0.16   0.07
     8   1    -0.16  -0.12   0.30    -0.07  -0.03   0.11    -0.05  -0.03   0.19
     9   1     0.18  -0.22  -0.25     0.03  -0.06  -0.07    -0.01  -0.07  -0.04
    10   6     0.05  -0.04   0.02     0.02  -0.01  -0.02     0.03   0.01  -0.04
    11   1    -0.01  -0.07   0.02    -0.01   0.01  -0.02     0.02   0.10  -0.03
    12   1     0.08  -0.05   0.05     0.02  -0.02  -0.02    -0.02   0.00  -0.05
    13   6     0.00  -0.01  -0.01    -0.02   0.02  -0.02     0.00   0.01   0.00
    14   6     0.00   0.00   0.00    -0.01   0.02  -0.02    -0.02   0.02   0.01
    15   6     0.01   0.02   0.03    -0.03  -0.01  -0.02    -0.06  -0.06   0.03
    16   1     0.04   0.05   0.06    -0.05  -0.02  -0.03    -0.10  -0.03   0.08
    17   1    -0.01   0.04  -0.01     0.00  -0.03   0.00    -0.01  -0.10  -0.03
    18   1     0.02  -0.03   0.04    -0.02   0.01  -0.02    -0.08  -0.12   0.05
    19   6     0.00   0.00   0.00     0.07   0.07   0.00    -0.06   0.00   0.00
    20   1    -0.02   0.01   0.00    -0.02  -0.01  -0.01    -0.01   0.04   0.00
    21   1     0.11  -0.12  -0.22    -0.07   0.22   0.41    -0.01  -0.05  -0.15
    22   1     0.15   0.15   0.16    -0.16  -0.14  -0.26     0.03   0.08   0.11
    23   1    -0.26  -0.03   0.05     0.49   0.16  -0.09    -0.22  -0.02   0.03
    24   1     0.01  -0.01  -0.01     0.01   0.06   0.03     0.01   0.00  -0.01
    25  29    -0.02   0.02   0.02     0.00   0.00  -0.01     0.08  -0.08  -0.08
    26  17     0.00   0.01   0.01     0.00   0.01   0.01    -0.14   0.19   0.11
    27   8    -0.01   0.03  -0.08     0.00   0.00  -0.01    -0.02   0.05  -0.14
    28   8    -0.02  -0.01   0.07    -0.06   0.01   0.03     0.03  -0.13   0.17
    29   1     0.16  -0.04   0.08     0.33  -0.05   0.04    -0.14  -0.05   0.12
    30   1    -0.09   0.10   0.14    -0.18   0.21   0.19     0.11  -0.24   0.17
    31   1     0.05   0.07  -0.11    -0.01   0.00   0.00    -0.02   0.04  -0.05
    32   1    -0.02  -0.04  -0.11     0.01   0.02   0.01    -0.01   0.12  -0.11
    33   7    -0.03   0.00   0.00     0.02  -0.09   0.03     0.06   0.04  -0.03
    34   6     0.01  -0.01   0.00    -0.02   0.00  -0.01     0.00  -0.02   0.00
    35   8     0.00   0.00  -0.01     0.02  -0.02   0.00     0.02   0.00  -0.01
    36   8     0.01  -0.03  -0.01    -0.04   0.01   0.02     0.00  -0.04   0.01
    37   1    -0.11   0.00   0.03     0.01  -0.15  -0.03     0.19   0.06  -0.06
    38   1    -0.03   0.04  -0.06     0.04  -0.11   0.09     0.04  -0.04   0.05
    39   1     0.00  -0.04   0.03     0.03  -0.10   0.06    -0.01   0.12  -0.08
    40   1     0.00   0.00   0.00     0.03  -0.02  -0.03     0.02   0.01  -0.02
    41   6     0.03  -0.02   0.00     0.02  -0.01  -0.01     0.03   0.00  -0.03
    42   7     0.06   0.04  -0.06     0.02  -0.01   0.00     0.00  -0.08   0.07
    43   8    -0.02  -0.04  -0.04     0.00  -0.02  -0.01     0.02  -0.03   0.02
    44   8     0.01   0.06  -0.02     0.02   0.03   0.00     0.03  -0.02   0.00
    45   1     0.14   0.17  -0.07     0.00  -0.04   0.00    -0.10  -0.27   0.08
    46   1     0.01   0.01  -0.20     0.02   0.01   0.04     0.07  -0.04   0.26
    47   1    -0.06   0.09  -0.07    -0.01   0.03   0.01     0.06  -0.04   0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --    326.0892               332.0954               347.3013
 Red. masses --      2.9079                 2.6435                 6.7578
 Frc consts  --      0.1822                 0.1718                 0.4803
 IR Inten    --     30.7104                43.2913                46.4915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.01   0.00    -0.09   0.03  -0.02    -0.07   0.08  -0.03
     2   6     0.01   0.00  -0.03     0.05   0.02  -0.07     0.06   0.04  -0.03
     3   1    -0.05   0.00   0.06    -0.14   0.11   0.10    -0.10   0.18   0.01
     4   1    -0.07  -0.04  -0.03    -0.20  -0.05  -0.09    -0.14   0.02  -0.07
     5   1     0.00   0.00   0.01    -0.07   0.03  -0.02    -0.11   0.04  -0.05
     6   6    -0.01   0.01   0.02     0.00   0.02   0.07     0.03   0.00   0.08
     7   1     0.03   0.10   0.04     0.11   0.25   0.13     0.12   0.14   0.13
     8   1    -0.07  -0.02   0.10    -0.15  -0.05   0.29    -0.05  -0.06   0.24
     9   1     0.00  -0.04  -0.03    -0.02  -0.11  -0.05    -0.02  -0.11  -0.02
    10   6     0.02  -0.01  -0.04     0.05  -0.01  -0.10     0.03  -0.01  -0.07
    11   1     0.00   0.02  -0.05     0.02   0.09  -0.11     0.05   0.09  -0.06
    12   1     0.00  -0.01  -0.05    -0.02  -0.02  -0.14    -0.03  -0.02  -0.10
    13   6     0.02   0.05   0.02    -0.01  -0.02   0.00     0.00   0.00   0.00
    14   6    -0.03   0.06   0.02     0.01  -0.03   0.00     0.00   0.01   0.00
    15   6    -0.14  -0.16   0.04     0.06   0.06  -0.02    -0.01  -0.01   0.01
    16   1    -0.26  -0.10   0.18     0.12   0.04  -0.07    -0.03  -0.02   0.02
    17   1    -0.01  -0.30  -0.13     0.00   0.13   0.04     0.01  -0.03   0.01
    18   1    -0.22  -0.33   0.10     0.08   0.13  -0.04    -0.01  -0.02   0.01
    19   6    -0.12   0.02   0.00     0.03  -0.03   0.00    -0.01   0.01   0.00
    20   1     0.03   0.10  -0.01     0.00  -0.04   0.01     0.00   0.01   0.00
    21   1    -0.15   0.05  -0.11     0.06  -0.06  -0.03    -0.02   0.02   0.01
    22   1    -0.10   0.00   0.08     0.06   0.01   0.00    -0.02   0.00   0.00
    23   1    -0.22   0.00   0.02     0.01  -0.04   0.01    -0.01   0.01   0.00
    24   1     0.03   0.05   0.02    -0.02  -0.03  -0.01     0.01   0.01   0.00
    25  29    -0.02   0.03   0.00    -0.03   0.05  -0.02     0.01  -0.06   0.15
    26  17     0.02  -0.05  -0.02     0.03  -0.03  -0.03     0.00  -0.02   0.01
    27   8     0.00  -0.02   0.07     0.00  -0.02   0.09    -0.08   0.13  -0.29
    28   8    -0.04   0.02  -0.01     0.05  -0.05   0.03     0.01   0.16  -0.31
    29   1     0.16  -0.05   0.02    -0.26   0.01   0.02    -0.01   0.10  -0.26
    30   1    -0.03   0.04   0.08     0.14  -0.19  -0.08     0.07   0.08  -0.35
    31   1    -0.04  -0.04   0.02    -0.07  -0.06   0.04     0.08   0.21  -0.13
    32   1     0.02  -0.01   0.08     0.04   0.01   0.13     0.00   0.19  -0.20
    33   7     0.19   0.08  -0.04    -0.06  -0.01   0.00     0.00   0.01   0.00
    34   6     0.02   0.00  -0.02    -0.01   0.01   0.01     0.01   0.00   0.00
    35   8     0.07  -0.01  -0.01    -0.03   0.01   0.01     0.01   0.00   0.00
    36   8     0.01   0.00  -0.01    -0.01   0.01   0.01     0.01   0.00  -0.01
    37   1     0.22   0.10  -0.04     0.00   0.00  -0.01    -0.02   0.01   0.01
    38   1     0.26   0.14   0.03    -0.10  -0.07   0.01     0.00   0.01  -0.01
    39   1     0.23   0.04  -0.14    -0.11   0.05   0.01     0.00   0.00   0.01
    40   1     0.08  -0.03  -0.04    -0.03   0.01   0.02     0.01   0.00   0.00
    41   6     0.02  -0.01  -0.02     0.04  -0.02  -0.06     0.01  -0.02  -0.05
    42   7     0.01  -0.01   0.02     0.01  -0.07   0.09     0.00  -0.07   0.09
    43   8     0.00  -0.04  -0.01    -0.01  -0.10  -0.01    -0.01  -0.08   0.01
    44   8     0.02   0.04   0.01     0.05   0.08   0.02     0.02   0.02   0.01
    45   1    -0.04  -0.09   0.03    -0.14  -0.30   0.11    -0.13  -0.13   0.11
    46   1     0.02   0.02   0.11     0.08  -0.01   0.33     0.08  -0.08   0.17
    47   1    -0.03   0.05   0.04    -0.04   0.08   0.12    -0.01   0.00   0.10
                     34                     35                     36
                      A                      A                      A
 Frequencies --    359.9808               363.0774               399.0103
 Red. masses --      3.2326                 3.4557                 2.2759
 Frc consts  --      0.2468                 0.2684                 0.2135
 IR Inten    --     70.5868                11.0085                 1.4224
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00    -0.01   0.22  -0.08    -0.09   0.01  -0.09
     2   6     0.00   0.00   0.00     0.07   0.11   0.12    -0.04  -0.05   0.09
     3   1     0.00  -0.02   0.01     0.01   0.38  -0.21    -0.07   0.18  -0.25
     4   1     0.00  -0.01   0.00     0.03   0.34  -0.09    -0.03   0.08  -0.07
     5   1     0.01   0.00   0.01    -0.14   0.03  -0.22    -0.26  -0.15  -0.19
     6   6     0.00   0.00   0.00     0.13  -0.05   0.08    -0.01   0.16  -0.08
     7   1     0.00   0.00   0.00     0.09  -0.04   0.04    -0.10  -0.01  -0.13
     8   1     0.00   0.00   0.00     0.25  -0.13   0.20    -0.05   0.33  -0.42
     9   1     0.00   0.00   0.00     0.06  -0.17  -0.02     0.17   0.43   0.15
    10   6     0.00   0.00   0.00     0.02  -0.02   0.03     0.03  -0.07   0.11
    11   1     0.00  -0.01   0.00     0.10   0.12   0.13    -0.02  -0.09   0.11
    12   1     0.00   0.00   0.00     0.10  -0.09   0.10     0.05  -0.15   0.14
    13   6    -0.05  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.04  -0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.09   0.08  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.35   0.14  -0.13     0.01   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06   0.26  -0.21     0.00   0.00  -0.01     0.00   0.00   0.00
    18   1     0.03   0.08  -0.09     0.00  -0.01   0.00     0.00   0.00   0.00
    19   6     0.04  -0.14   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.08  -0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.08  -0.19  -0.15     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1     0.10  -0.04   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    23   1    -0.05  -0.23   0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    24   1    -0.17  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.01  -0.01   0.00    -0.01   0.04   0.01    -0.01   0.00   0.00
    26  17    -0.01   0.00   0.01     0.01  -0.02  -0.01     0.00   0.00   0.00
    27   8     0.00   0.01  -0.02     0.01  -0.01   0.03    -0.01   0.00   0.00
    28   8    -0.04   0.02  -0.01    -0.01   0.00   0.04     0.00   0.00  -0.01
    29   1     0.19  -0.05   0.02     0.09  -0.03   0.05     0.01  -0.01   0.00
    30   1    -0.01   0.02   0.11    -0.03   0.04   0.07     0.01  -0.01   0.00
    31   1     0.00   0.01  -0.02    -0.02  -0.02  -0.04     0.02   0.02   0.01
    32   1    -0.01   0.01  -0.02     0.00  -0.04   0.01     0.02   0.01   0.03
    33   7     0.20   0.01  -0.07     0.01   0.00   0.00     0.00   0.00   0.00
    34   6    -0.11   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35   8    -0.04   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.19   0.08   0.11    -0.01   0.00   0.00     0.00   0.00   0.00
    37   1     0.25   0.00  -0.10    -0.02   0.00   0.01     0.03   0.00  -0.01
    38   1     0.32   0.10   0.06     0.03   0.03  -0.01    -0.01  -0.03   0.02
    39   1     0.25  -0.08  -0.21     0.03  -0.03   0.00    -0.02   0.02  -0.01
    40   1    -0.01   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.01   0.00   0.00    -0.07  -0.07  -0.02     0.06  -0.07   0.03
    42   7     0.00   0.00   0.00     0.04  -0.02  -0.11     0.05   0.00   0.05
    43   8     0.00   0.00   0.00    -0.09  -0.10   0.00    -0.01  -0.10  -0.05
    44   8     0.01   0.01   0.00    -0.08  -0.15  -0.03     0.04   0.04   0.02
    45   1     0.00   0.01   0.00     0.17   0.11  -0.13     0.11   0.03   0.04
    46   1     0.00   0.00  -0.01    -0.01  -0.05  -0.26     0.00   0.01   0.00
    47   1     0.00   0.01   0.00     0.03  -0.18  -0.01    -0.09   0.11  -0.09
                     37                     38                     39
                      A                      A                      A
 Frequencies --    409.2579               420.4014               438.0263
 Red. masses --      1.1856                 2.2359                 1.1868
 Frc consts  --      0.1170                 0.2328                 0.1342
 IR Inten    --     51.0493                20.9750               364.3145
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
     4   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
     5   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
     6   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     8   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
     9   1     0.00  -0.01  -0.01     0.00   0.01   0.00     0.00  -0.01  -0.01
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   6     0.01   0.02  -0.02     0.02   0.08  -0.06     0.00   0.00   0.00
    14   6     0.03   0.00  -0.02     0.11  -0.01  -0.11     0.00   0.00   0.00
    15   6     0.05  -0.01   0.01     0.17  -0.09   0.03     0.00   0.00   0.00
    16   1     0.00  -0.03   0.00     0.00  -0.08   0.13     0.00   0.00   0.00
    17   1     0.06  -0.03   0.09     0.21  -0.15   0.15     0.00   0.00   0.00
    18   1     0.09   0.02   0.00     0.31  -0.15   0.04     0.00   0.00   0.00
    19   6    -0.05   0.00   0.01    -0.11   0.03   0.04     0.00   0.00   0.00
    20   1     0.03   0.00  -0.02     0.12  -0.02  -0.11     0.00   0.00   0.00
    21   1    -0.06   0.02  -0.06    -0.29   0.22   0.05     0.00   0.00   0.00
    22   1    -0.02  -0.03   0.10    -0.18  -0.22   0.23     0.00   0.00   0.00
    23   1    -0.13   0.01   0.02    -0.20   0.15   0.02     0.00   0.00   0.00
    24   1    -0.02   0.02  -0.01    -0.02   0.10  -0.01     0.00   0.00   0.00
    25  29     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    26  17     0.01  -0.01   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    27   8     0.00  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.07  -0.06
    28   8    -0.05   0.03  -0.02     0.03  -0.02   0.01     0.00   0.00   0.01
    29   1     0.24  -0.09   0.05    -0.12   0.06  -0.03    -0.02  -0.02   0.02
    30   1     0.06  -0.06   0.16    -0.05   0.05  -0.08     0.00  -0.01  -0.02
    31   1     0.02   0.00   0.03    -0.01   0.00  -0.01     0.57   0.29   0.49
    32   1     0.01   0.01   0.02     0.00   0.00   0.00     0.37   0.13   0.42
    33   7    -0.02   0.00   0.00    -0.01  -0.04   0.00     0.00   0.00   0.00
    34   6     0.01   0.03  -0.01    -0.02   0.07  -0.03     0.00   0.00   0.00
    35   8    -0.01  -0.01   0.01    -0.05  -0.03   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.07   0.01   0.05     0.00   0.00   0.00
    37   1     0.46   0.00  -0.18    -0.28  -0.12   0.02    -0.02   0.00   0.01
    38   1    -0.21  -0.45   0.26     0.08   0.16  -0.10     0.01   0.03  -0.01
    39   1    -0.33   0.38  -0.05     0.16  -0.23   0.12     0.02  -0.02   0.00
    40   1     0.00   0.05  -0.01     0.01   0.17  -0.06     0.00   0.01   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    43   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00  -0.01  -0.01     0.00   0.01   0.00     0.00  -0.01  -0.01
    46   1     0.00   0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    47   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    448.7320               479.1447               484.6851
 Red. masses --      2.7467                 3.4371                 3.6971
 Frc consts  --      0.3259                 0.4649                 0.5117
 IR Inten    --      2.6419                 8.7897                16.2627
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.11  -0.03    -0.01  -0.03   0.00     0.00   0.00   0.00
     2   6     0.14  -0.10  -0.10     0.09  -0.03  -0.04    -0.01   0.00   0.01
     3   1    -0.18   0.14   0.03    -0.05   0.09   0.06     0.00  -0.01  -0.01
     4   1    -0.24  -0.39  -0.03    -0.08  -0.14  -0.02     0.01   0.02   0.00
     5   1    -0.31  -0.07   0.04    -0.06  -0.02   0.02     0.00   0.00   0.00
     6   6     0.10   0.10   0.07     0.09   0.00   0.07    -0.01   0.00  -0.01
     7   1     0.29   0.14   0.24     0.21   0.02   0.18    -0.03   0.00  -0.02
     8   1    -0.17   0.19  -0.01     0.00   0.00   0.12     0.00   0.00  -0.02
     9   1     0.07   0.24   0.22    -0.01   0.00   0.10     0.00   0.00  -0.01
    10   6     0.04   0.01   0.00    -0.05   0.01   0.00     0.01   0.00   0.00
    11   1     0.15  -0.11  -0.09     0.12  -0.04  -0.02    -0.01   0.00   0.00
    12   1     0.08   0.20  -0.04    -0.25  -0.01  -0.11     0.04   0.00   0.02
    13   6     0.00   0.00   0.00     0.00   0.02   0.01    -0.01   0.13   0.05
    14   6     0.00   0.00   0.00     0.01   0.01   0.02     0.09   0.05   0.14
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.02
    16   1     0.00   0.00   0.00     0.01  -0.01  -0.02     0.05  -0.04  -0.12
    17   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.04  -0.02  -0.11
    18   1     0.00   0.00   0.00    -0.02   0.01   0.00    -0.17   0.08  -0.03
    19   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.09   0.03
    20   1     0.00   0.00   0.00     0.02   0.01   0.02     0.14   0.07   0.12
    21   1     0.00   0.00   0.00    -0.02   0.00  -0.02    -0.11   0.03  -0.12
    22   1     0.00   0.00   0.00    -0.01  -0.02  -0.01    -0.08  -0.15  -0.05
    23   1     0.00   0.00   0.00     0.00  -0.04   0.01     0.02  -0.30   0.08
    24   1     0.00   0.00   0.00    -0.02   0.02   0.02    -0.16   0.15   0.15
    25  29     0.00   0.01   0.00     0.02  -0.04  -0.03     0.00   0.01   0.01
    26  17     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    27   8     0.00   0.01  -0.01     0.02  -0.03   0.03     0.00   0.01  -0.01
    28   8    -0.01   0.00   0.02     0.01   0.01  -0.03     0.02  -0.02   0.02
    29   1     0.03  -0.03   0.04     0.00   0.06  -0.07    -0.09   0.08  -0.05
    30   1     0.00  -0.01   0.03    -0.02   0.05  -0.02    -0.11   0.11  -0.05
    31   1    -0.01   0.01  -0.02     0.10   0.00   0.17    -0.01   0.01  -0.03
    32   1     0.01   0.01   0.01    -0.05  -0.02  -0.04     0.02   0.00   0.01
    33   7     0.00   0.00   0.00    -0.01   0.01   0.03    -0.07   0.08   0.16
    34   6     0.00   0.00   0.00    -0.01   0.01  -0.02    -0.05   0.06  -0.15
    35   8     0.00   0.00   0.00     0.03  -0.02  -0.02     0.16  -0.13  -0.12
    36   8     0.00   0.00   0.00    -0.02  -0.01  -0.01    -0.11  -0.05  -0.07
    37   1    -0.01   0.00   0.00     0.00   0.01   0.02    -0.12   0.03   0.13
    38   1     0.01   0.01  -0.01    -0.03  -0.02   0.03    -0.15  -0.01   0.12
    39   1     0.01  -0.01   0.00    -0.03   0.03   0.04    -0.10   0.13   0.29
    40   1     0.00   0.00   0.00     0.04  -0.03  -0.05     0.26  -0.17  -0.34
    41   6    -0.07   0.04   0.07     0.00  -0.05  -0.02     0.00   0.01   0.00
    42   7     0.06  -0.04  -0.05    -0.09   0.30   0.13     0.01  -0.05  -0.02
    43   8    -0.01   0.12   0.02    -0.06  -0.11  -0.03     0.01   0.02   0.01
    44   8    -0.07  -0.10  -0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    45   1     0.10  -0.01  -0.05    -0.08   0.60   0.14     0.02  -0.09  -0.03
    46   1     0.05  -0.05  -0.08    -0.20   0.25  -0.14     0.03  -0.05   0.01
    47   1     0.07  -0.11  -0.13    -0.07   0.02  -0.01     0.01   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    534.2784               562.7408               563.7547
 Red. masses --      1.1476                 1.6096                 2.4841
 Frc consts  --      0.1930                 0.3003                 0.4652
 IR Inten    --    336.1649               157.9897                16.8338
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01   0.01     0.02   0.02   0.02
     2   6     0.00   0.00   0.00    -0.02   0.02  -0.03    -0.04   0.04  -0.07
     3   1     0.00   0.00   0.00     0.01  -0.06   0.03     0.03  -0.11   0.05
     4   1     0.00   0.00   0.00     0.02  -0.01   0.02     0.04  -0.01   0.04
     5   1     0.00   0.00   0.00     0.05   0.06   0.05     0.10   0.12   0.09
     6   6     0.00   0.00   0.00    -0.05   0.00  -0.03    -0.10   0.00  -0.06
     7   1     0.00   0.00   0.00    -0.06   0.00  -0.03    -0.11   0.00  -0.07
     8   1     0.00   0.00   0.00    -0.03  -0.01  -0.02    -0.07  -0.02  -0.04
     9   1     0.00   0.00   0.00    -0.05  -0.01  -0.04    -0.10  -0.02  -0.08
    10   6     0.00   0.00   0.00     0.05   0.03   0.00     0.11   0.06   0.00
    11   1     0.00   0.00   0.00    -0.04   0.04  -0.06    -0.08   0.08  -0.11
    12   1     0.01   0.00   0.00     0.06   0.07  -0.01     0.13   0.14  -0.02
    13   6     0.01  -0.01  -0.01    -0.01   0.02  -0.03     0.00  -0.01   0.02
    14   6     0.00   0.00   0.00    -0.02  -0.01   0.04     0.02   0.01  -0.03
    15   6    -0.01   0.00   0.00    -0.05   0.02   0.01     0.04  -0.02  -0.01
    16   1    -0.01   0.00   0.00    -0.01   0.01  -0.01     0.01  -0.01   0.01
    17   1     0.00   0.00   0.00    -0.05   0.03  -0.02     0.04  -0.02   0.02
    18   1    -0.01   0.00   0.00    -0.09   0.04   0.01     0.07  -0.03  -0.01
    19   6     0.00   0.00   0.00     0.01  -0.03   0.02    -0.01   0.03  -0.02
    20   1    -0.01   0.00   0.00     0.00  -0.01   0.03     0.00   0.01  -0.03
    21   1     0.01  -0.01  -0.01     0.02  -0.05   0.00    -0.02   0.04   0.00
    22   1     0.01   0.01   0.00     0.01   0.00  -0.03    -0.01   0.00   0.02
    23   1    -0.01   0.00   0.00     0.02  -0.08   0.03    -0.02   0.06  -0.02
    24   1     0.01  -0.01  -0.01    -0.05   0.01  -0.02     0.04   0.00   0.02
    25  29    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.05  -0.06   0.02     0.00   0.00  -0.01     0.00   0.00  -0.01
    29   1    -0.25   0.35  -0.25     0.00  -0.01   0.00     0.00   0.03  -0.03
    30   1    -0.51   0.56  -0.21     0.02  -0.02   0.00     0.03  -0.02   0.02
    31   1     0.01   0.02  -0.04    -0.01   0.00  -0.01     0.00   0.00  -0.01
    32   1     0.04  -0.01   0.03     0.00   0.00   0.00     0.01   0.00   0.01
    33   7     0.03  -0.01  -0.02     0.00  -0.03  -0.03     0.00   0.02   0.03
    34   6     0.00   0.00   0.00     0.04   0.06  -0.01    -0.03  -0.04   0.01
    35   8    -0.02   0.01   0.01    -0.01  -0.06   0.04     0.01   0.04  -0.03
    36   8     0.01   0.01   0.01     0.03   0.00   0.00    -0.03   0.00   0.00
    37   1     0.19  -0.01  -0.08    -0.04  -0.08  -0.07     0.02   0.06   0.06
    38   1    -0.02  -0.18   0.09     0.02  -0.01  -0.01    -0.01   0.02   0.01
    39   1    -0.08   0.13  -0.06     0.02  -0.06   0.01    -0.01   0.03   0.00
    40   1    -0.02   0.02   0.02     0.26   0.82  -0.27    -0.20  -0.66   0.21
    41   6     0.00   0.00   0.00    -0.01   0.00   0.03    -0.01   0.01   0.07
    42   7     0.01   0.01  -0.01     0.08   0.03   0.05     0.15   0.06   0.10
    43   8     0.00   0.00   0.00    -0.06  -0.02  -0.01    -0.11  -0.04  -0.01
    44   8     0.00   0.00   0.00    -0.01  -0.05  -0.01    -0.03  -0.10  -0.03
    45   1     0.01  -0.02  -0.01     0.04  -0.01   0.06     0.08  -0.02   0.11
    46   1     0.00   0.02   0.02     0.10   0.03   0.09     0.19   0.07   0.17
    47   1     0.00   0.00  -0.01     0.06  -0.04  -0.14     0.11  -0.08  -0.28
                     46                     47                     48
                      A                      A                      A
 Frequencies --    601.5839               615.1935               619.2988
 Red. masses --      2.1710                 1.2044                 1.2159
 Frc consts  --      0.4629                 0.2686                 0.2748
 IR Inten    --     55.8029                21.0972               176.8285
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.01   0.02  -0.04
     3   1     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.03   0.02
     4   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.01
     5   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.01   0.06   0.02
     6   6     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.02   0.00   0.01     0.04  -0.01   0.04
     8   1     0.00   0.00   0.00     0.02   0.00   0.01     0.01  -0.03   0.05
     9   1     0.00   0.00   0.00     0.01   0.00   0.01    -0.07  -0.03  -0.01
    10   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02  -0.01  -0.01
    11   1     0.00   0.00   0.00     0.02  -0.01   0.02     0.02   0.04  -0.04
    12   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.04   0.04  -0.03
    13   6    -0.04  -0.10   0.12     0.00   0.01  -0.01     0.00   0.00   0.00
    14   6    -0.08  -0.09  -0.13     0.01   0.01   0.01     0.00   0.00   0.00
    15   6     0.05  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.05   0.05   0.07     0.00   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.07   0.11   0.16     0.00  -0.01  -0.01     0.00   0.00   0.00
    18   1     0.30  -0.04  -0.02    -0.02   0.00   0.00     0.00   0.00   0.00
    19   6    -0.01   0.06  -0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    20   1     0.02   0.00  -0.18     0.00   0.00   0.02     0.00   0.00   0.00
    21   1     0.10  -0.06   0.19    -0.01   0.01  -0.01     0.00   0.00   0.00
    22   1     0.07   0.12   0.07    -0.01  -0.01  -0.01     0.00   0.00   0.00
    23   1     0.00   0.35  -0.11     0.00  -0.03   0.01     0.00   0.01   0.00
    24   1    -0.01  -0.06   0.15     0.00   0.01  -0.01     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    27   8     0.00   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    28   8     0.00  -0.01   0.00    -0.03  -0.04  -0.03     0.01   0.01   0.01
    29   1    -0.02   0.10  -0.09    -0.01   0.39  -0.35     0.00  -0.12   0.11
    30   1    -0.01   0.02   0.08     0.18  -0.15   0.47    -0.05   0.04  -0.14
    31   1     0.00   0.01  -0.04     0.00   0.06  -0.27     0.00  -0.01   0.02
    32   1     0.03  -0.02   0.03     0.18  -0.13   0.19    -0.02   0.01  -0.02
    33   7     0.03   0.09   0.11    -0.01  -0.01  -0.01     0.00   0.00   0.00
    34   6    -0.05  -0.06   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    35   8     0.04  -0.04  -0.03     0.00   0.00   0.01     0.00   0.00   0.00
    36   8    -0.03   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.16   0.27   0.24    -0.05  -0.03  -0.01     0.01   0.01   0.00
    38   1     0.04   0.13   0.07     0.01   0.03  -0.02     0.00  -0.01   0.01
    39   1    -0.01   0.12  -0.10     0.02  -0.05   0.02    -0.01   0.01   0.00
    40   1     0.22   0.36  -0.28    -0.01  -0.03   0.03     0.00   0.01  -0.01
    41   6     0.00   0.00   0.00     0.01  -0.01   0.02     0.02  -0.03   0.06
    42   7     0.00   0.01  -0.01    -0.01   0.05  -0.07    -0.04  -0.03  -0.01
    43   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.03  -0.01   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.01     0.02  -0.01   0.06
    45   1     0.00  -0.04  -0.01    -0.02  -0.29  -0.07    -0.03   0.03  -0.02
    46   1    -0.01   0.03   0.03    -0.09   0.21   0.25    -0.02  -0.06  -0.08
    47   1     0.00   0.00  -0.01    -0.06   0.07  -0.21    -0.29   0.31  -0.85
                     49                     50                     51
                      A                      A                      A
 Frequencies --    646.4162               651.7285               691.4389
 Red. masses --      1.2112                 3.1912                 1.3383
 Frc consts  --      0.2982                 0.7986                 0.3770
 IR Inten    --    103.3277                26.2610                60.6958
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.03   0.00
     2   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.01   0.02  -0.03
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     5   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.06   0.03
     6   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
     7   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.01
     9   1    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.06  -0.01  -0.01
    10   6     0.00  -0.01  -0.01     0.00  -0.01   0.00     0.00  -0.03   0.00
    11   1    -0.01   0.02  -0.02     0.00   0.01  -0.01    -0.01   0.03  -0.05
    12   1     0.01  -0.01  -0.01     0.00  -0.01   0.00    -0.03  -0.01  -0.03
    13   6     0.02  -0.02   0.00    -0.14   0.14  -0.04     0.00   0.00   0.00
    14   6     0.02   0.02   0.01    -0.10  -0.12  -0.08     0.00   0.00   0.00
    15   6     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    16   1    -0.02  -0.01  -0.01     0.10   0.08   0.03     0.00   0.00   0.00
    17   1     0.03  -0.03  -0.02    -0.18   0.20   0.11     0.00   0.00   0.00
    18   1    -0.03   0.00   0.00     0.19   0.02  -0.02     0.00   0.00   0.00
    19   6     0.00   0.01   0.00     0.00  -0.07   0.03     0.00   0.00   0.00
    20   1     0.01   0.02   0.01    -0.09  -0.14  -0.08     0.00   0.00   0.00
    21   1    -0.01   0.02  -0.03     0.06  -0.13   0.16     0.00   0.00   0.00
    22   1    -0.01   0.00  -0.01     0.04  -0.04   0.08     0.00   0.00   0.00
    23   1     0.00  -0.02   0.00     0.00   0.09  -0.01     0.00   0.00   0.00
    24   1     0.04  -0.02  -0.01    -0.28   0.15   0.05     0.00   0.00   0.00
    25  29    -0.01   0.02   0.00     0.00   0.01   0.00     0.01   0.00  -0.01
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.04  -0.03  -0.02     0.02  -0.01  -0.01    -0.04   0.02   0.02
    28   8    -0.01  -0.04  -0.02     0.00  -0.02  -0.01    -0.01  -0.02  -0.01
    29   1     0.01   0.35  -0.32     0.00   0.12  -0.11     0.05   0.14  -0.13
    30   1     0.08  -0.05   0.38    -0.01   0.02   0.11     0.03  -0.01   0.18
    31   1     0.00  -0.11   0.50     0.00  -0.04   0.20     0.04   0.12  -0.42
    32   1    -0.31   0.24  -0.32    -0.12   0.10  -0.12     0.26  -0.23   0.27
    33   7    -0.01   0.00   0.00     0.02   0.02   0.01     0.00   0.00   0.00
    34   6     0.00  -0.03   0.00     0.01   0.20   0.01     0.00   0.00   0.00
    35   8    -0.01   0.00  -0.01     0.07   0.01   0.13     0.00   0.00   0.00
    36   8    -0.01   0.02   0.02     0.08  -0.14  -0.10     0.00   0.00   0.00
    37   1    -0.02   0.01   0.02     0.05  -0.11  -0.13     0.00   0.00   0.00
    38   1    -0.02   0.00  -0.04     0.20   0.11   0.24     0.00   0.00   0.00
    39   1    -0.01  -0.01   0.01     0.12  -0.10  -0.05     0.00  -0.01   0.00
    40   1     0.00   0.06  -0.01     0.02  -0.41   0.12     0.00   0.00   0.00
    41   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.02   0.00
    42   7     0.01  -0.05   0.03     0.00  -0.02   0.01     0.00  -0.07   0.10
    43   8     0.02   0.01   0.00     0.01   0.01   0.00     0.03   0.02   0.00
    44   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.02   0.01   0.00
    45   1     0.01   0.18   0.04     0.00   0.07   0.01     0.04   0.47   0.10
    46   1     0.03  -0.12  -0.15     0.01  -0.05  -0.06     0.06  -0.29  -0.41
    47   1    -0.04   0.03  -0.06    -0.02   0.01  -0.02    -0.06   0.00   0.08
                     52                     53                     54
                      A                      A                      A
 Frequencies --    729.5865               758.1813               765.3628
 Red. masses --      4.1757                 4.8070                 3.5336
 Frc consts  --      1.3096                 1.6281                 1.2195
 IR Inten    --    101.4301                 4.7465                99.1493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03   0.01     0.00   0.00   0.00     0.03   0.11   0.01
     2   6    -0.01  -0.01   0.03     0.00   0.00   0.00     0.04   0.03  -0.15
     3   1     0.02   0.05  -0.03     0.00   0.00   0.00     0.00   0.12   0.11
     4   1     0.02   0.14  -0.02     0.00   0.00   0.00    -0.02  -0.08   0.03
     5   1     0.03  -0.06  -0.07     0.00   0.00   0.00     0.02   0.27   0.14
     6   6    -0.02   0.00   0.00     0.00   0.00   0.00    -0.04   0.00  -0.05
     7   1    -0.08   0.00  -0.06     0.00   0.00   0.00     0.15  -0.03   0.14
     8   1     0.01   0.00  -0.02     0.00   0.00   0.00    -0.09  -0.05   0.08
     9   1     0.04  -0.01  -0.03     0.01   0.00   0.00    -0.32  -0.04  -0.02
    10   6     0.08  -0.15  -0.11     0.00   0.00   0.00    -0.04  -0.03   0.12
    11   1    -0.06   0.11  -0.04     0.00   0.00   0.00     0.10  -0.03  -0.07
    12   1     0.07  -0.21  -0.10     0.00   0.00   0.00     0.01   0.20   0.08
    13   6     0.00   0.00   0.00    -0.17  -0.02   0.06     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.10   0.11   0.10     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.14  -0.04  -0.03     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.11  -0.09  -0.08     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.24  -0.15  -0.13     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.03  -0.02  -0.02     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.01   0.10  -0.04     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.16   0.11   0.09     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.13   0.24  -0.25     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.09   0.01  -0.11     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.03  -0.14   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.10  -0.10  -0.07     0.00   0.00   0.00
    25  29    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    28   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.03  -0.08   0.07     0.00  -0.01   0.01    -0.01  -0.01   0.02
    30   1    -0.01   0.00  -0.09    -0.01   0.01  -0.01    -0.01   0.00  -0.02
    31   1    -0.01  -0.01   0.03     0.00   0.00  -0.01    -0.02  -0.04   0.10
    32   1    -0.02   0.02  -0.03     0.00  -0.01   0.00    -0.07   0.06  -0.07
    33   7     0.00   0.00   0.00    -0.04  -0.06  -0.11     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.22  -0.13   0.18     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.12   0.08   0.17     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00  -0.02  -0.22     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.04  -0.11  -0.18     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.09   0.00   0.07     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.01  -0.14  -0.24     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.34   0.11  -0.24     0.00   0.00   0.00
    41   6    -0.12  -0.14  -0.09     0.00   0.00   0.00     0.07  -0.18   0.28
    42   7     0.15   0.12   0.04     0.00   0.00   0.00    -0.03   0.00  -0.05
    43   8     0.21   0.11   0.00     0.00   0.00   0.00     0.07  -0.01  -0.12
    44   8    -0.23   0.00   0.08     0.00   0.00   0.00    -0.06   0.06  -0.08
    45   1     0.00  -0.07   0.07    -0.01  -0.01   0.00     0.11  -0.19  -0.08
    46   1    -0.01   0.29   0.28     0.00   0.01   0.01    -0.12   0.08   0.07
    47   1    -0.65   0.10   0.12     0.00   0.00  -0.01    -0.14  -0.08   0.55
                     55                     56                     57
                      A                      A                      A
 Frequencies --    856.8850               887.0126               909.2667
 Red. masses --      3.1945                 2.4345                 2.8985
 Frc consts  --      1.3820                 1.1285                 1.4119
 IR Inten    --     10.0153                 3.7748                10.1048
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.08   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.08   0.03   0.06     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.03  -0.18  -0.18     0.00   0.01   0.00
     4   1     0.00   0.00   0.00     0.07   0.28  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05  -0.30  -0.19     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.09   0.02   0.08     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.13   0.00  -0.13     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.31   0.02   0.00    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.30  -0.01   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.05   0.00  -0.18     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.19   0.30  -0.11     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.05   0.21  -0.25     0.00   0.00   0.00
    13   6    -0.03  -0.17   0.11     0.00   0.00   0.00     0.20  -0.07   0.05
    14   6     0.01  -0.01   0.11     0.00   0.00   0.00     0.05   0.02  -0.09
    15   6     0.07  -0.03   0.00     0.00   0.00   0.00    -0.10   0.08   0.02
    16   1     0.09  -0.11  -0.11     0.00   0.00   0.00    -0.30   0.08   0.11
    17   1     0.17  -0.12  -0.14     0.00   0.00   0.00     0.02  -0.06   0.04
    18   1    -0.15   0.02   0.00     0.00   0.00   0.00    -0.11  -0.01   0.06
    19   6    -0.06   0.15  -0.09     0.00   0.00   0.00     0.04  -0.10   0.02
    20   1    -0.04   0.06   0.09     0.00   0.00   0.00     0.06   0.15  -0.13
    21   1     0.01   0.08  -0.09     0.00   0.00   0.00     0.03  -0.08   0.18
    22   1    -0.04   0.30  -0.22     0.00   0.00   0.00     0.08  -0.17   0.22
    23   1     0.02   0.10  -0.09     0.00   0.00   0.00    -0.02   0.14  -0.03
    24   1    -0.41  -0.22   0.26     0.00   0.00   0.00     0.23  -0.03   0.08
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.01     0.02  -0.02   0.01
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    33   7    -0.02  -0.06  -0.05     0.00   0.00   0.00     0.03  -0.05  -0.06
    34   6     0.09   0.25  -0.11     0.00   0.00   0.00    -0.10   0.12  -0.01
    35   8    -0.01  -0.04   0.02     0.00   0.00   0.00     0.03   0.03   0.13
    36   8    -0.01  -0.07   0.04     0.00   0.00   0.00    -0.11  -0.03  -0.09
    37   1     0.07   0.20   0.17     0.00   0.00   0.00    -0.07   0.17   0.20
    38   1    -0.02   0.04  -0.20     0.00   0.00   0.00    -0.23  -0.15  -0.47
    39   1    -0.07  -0.03  -0.28     0.00   0.00   0.00    -0.11   0.13   0.03
    40   1    -0.05  -0.13   0.07     0.00   0.00   0.00     0.14  -0.14  -0.13
    41   6     0.00   0.00   0.00     0.05  -0.05   0.21     0.00   0.00   0.00
    42   7     0.00   0.00   0.00    -0.04   0.00   0.01     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.02   0.03  -0.05     0.00   0.00   0.00
    44   8     0.00   0.00   0.00    -0.01   0.01  -0.05     0.00   0.00   0.00
    45   1     0.00   0.00   0.00    -0.30   0.13   0.06     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.09  -0.07   0.00    -0.01   0.01   0.00
    47   1     0.00   0.00   0.00     0.07  -0.03   0.04     0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --    924.6857               972.4751               979.2916
 Red. masses --      2.8279                 1.2549                 1.3058
 Frc consts  --      1.4246                 0.6992                 0.7378
 IR Inten    --      3.1698                 2.3644                 2.1985
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.14  -0.09    -0.07  -0.02   0.02     0.00   0.00   0.00
     2   6    -0.08   0.14  -0.02    -0.02   0.03  -0.03     0.00   0.00   0.00
     3   1    -0.02  -0.54  -0.07     0.07  -0.35  -0.22     0.00   0.00   0.00
     4   1     0.06  -0.20   0.04     0.17   0.37   0.09     0.00   0.00   0.00
     5   1     0.09   0.11   0.09     0.17  -0.10  -0.09     0.00   0.00   0.00
     6   6     0.10   0.06   0.04     0.04  -0.01  -0.06     0.00   0.00   0.00
     7   1     0.07  -0.06   0.03     0.40   0.06   0.26     0.00   0.00   0.00
     8   1     0.35  -0.03   0.13    -0.26  -0.02   0.09     0.00   0.00   0.00
     9   1    -0.04  -0.06  -0.04    -0.25   0.06   0.07     0.00   0.00   0.00
    10   6    -0.07   0.20   0.10    -0.01  -0.07   0.02     0.00   0.00   0.00
    11   1    -0.05   0.05   0.03     0.25   0.27   0.14     0.00   0.00   0.00
    12   1     0.01   0.16   0.17    -0.02  -0.14   0.04     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.03
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.00  -0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.07
    16   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.14  -0.10  -0.18
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03  -0.15
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.34   0.21   0.03
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.04  -0.06
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.15   0.31  -0.08
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.16   0.14
    22   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.08  -0.33   0.41
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.21   0.37  -0.13
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.00   0.05
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.02
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00  -0.03
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.07   0.06   0.09
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.06  -0.13
    40   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.02
    41   6     0.00  -0.07  -0.08     0.00   0.02   0.00     0.00   0.00   0.00
    42   7     0.04  -0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    43   8     0.08  -0.08  -0.03    -0.02   0.02   0.01     0.00   0.00   0.00
    44   8    -0.05  -0.01   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    45   1     0.17  -0.12  -0.02     0.05   0.01   0.00     0.00   0.00   0.00
    46   1     0.29  -0.14  -0.03    -0.08   0.06   0.02     0.00   0.00   0.00
    47   1    -0.33   0.05   0.08     0.08  -0.01  -0.02     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --    984.6613               992.4811              1011.0098
 Red. masses --      1.7670                 1.6723                 1.4325
 Frc consts  --      1.0094                 0.9705                 0.8627
 IR Inten    --     10.0924                 4.2219                 1.0950
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.09  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.11  -0.03     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.04   0.14   0.03     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00    -0.12  -0.22  -0.11     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.11  -0.14  -0.05     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.11   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.09  -0.21  -0.02     0.00   0.00   0.00
     8   1     0.01   0.00   0.00     0.52  -0.11   0.23     0.00   0.00   0.00
     9   1    -0.01   0.00   0.00    -0.40  -0.20  -0.22     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.01  -0.14   0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.08   0.03  -0.07     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.02  -0.26   0.05     0.00   0.00   0.00
    13   6     0.10   0.03  -0.09     0.00   0.00   0.00    -0.03   0.01   0.00
    14   6    -0.08  -0.07   0.07     0.00   0.00   0.00    -0.05   0.08  -0.01
    15   6     0.07  -0.08   0.05     0.00   0.00   0.00     0.10   0.05  -0.03
    16   1     0.42  -0.21  -0.29    -0.01   0.00   0.00    -0.25  -0.04   0.00
    17   1    -0.04   0.06  -0.18     0.00   0.00   0.00     0.44  -0.33  -0.19
    18   1    -0.25   0.19  -0.02     0.00   0.00   0.00    -0.14  -0.12   0.04
    19   6    -0.06   0.04  -0.05     0.00   0.00   0.00    -0.05  -0.10   0.04
    20   1    -0.31   0.05   0.07     0.01   0.00   0.00    -0.19   0.27  -0.05
    21   1     0.06  -0.09   0.13     0.00   0.00   0.00     0.21  -0.40   0.34
    22   1     0.02   0.16  -0.04     0.00  -0.01   0.00     0.09   0.19  -0.01
    23   1    -0.02   0.22  -0.11     0.00   0.00   0.00     0.13   0.13  -0.05
    24   1     0.17   0.00  -0.16     0.00   0.00   0.00    -0.04   0.01   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    30   1     0.01  -0.01   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.05   0.03   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    34   6    -0.04   0.00   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    35   8     0.01   0.02   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    36   8    -0.03   0.00  -0.03     0.00   0.00   0.00     0.01   0.00   0.01
    37   1    -0.14  -0.09  -0.03     0.00   0.00   0.00     0.01  -0.03  -0.04
    38   1    -0.12  -0.14  -0.10     0.00   0.00   0.00     0.05   0.04   0.08
    39   1     0.03   0.11   0.35     0.00   0.00  -0.01     0.02  -0.05  -0.04
    40   1     0.05   0.01  -0.03     0.00   0.00   0.00    -0.01   0.01   0.01
    41   6     0.00   0.00   0.00     0.00   0.03   0.02     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.03   0.00   0.01     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.03   0.03   0.02     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.07   0.03   0.00     0.00   0.00   0.00
    46   1    -0.01   0.00   0.00    -0.22   0.13   0.03     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.14  -0.01  -0.03     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1016.3737              1055.9028              1104.0960
 Red. masses --      1.6727                 2.3952                 4.5099
 Frc consts  --      1.0180                 1.5734                 3.2392
 IR Inten    --      0.6907                20.3445                71.6074
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.08  -0.08     0.00   0.00   0.00    -0.04  -0.06  -0.07
     2   6    -0.09  -0.01  -0.07     0.00   0.00   0.00     0.10   0.10   0.03
     3   1    -0.02  -0.34   0.08     0.00   0.00   0.00    -0.02  -0.26  -0.02
     4   1     0.09  -0.16   0.12     0.00   0.00   0.00     0.04  -0.17   0.03
     5   1     0.16   0.55   0.27     0.00   0.00   0.00     0.09   0.13   0.06
     6   6     0.10  -0.02   0.07     0.00   0.00   0.00    -0.08   0.00  -0.02
     7   1    -0.02   0.06  -0.06     0.00   0.00   0.00    -0.13   0.02  -0.06
     8   1     0.09   0.06  -0.09     0.00   0.00   0.00    -0.10   0.01  -0.05
     9   1     0.36   0.06   0.08     0.00   0.00   0.00    -0.06   0.01  -0.03
    10   6     0.02  -0.12   0.02     0.00   0.00   0.00     0.39  -0.01   0.11
    11   1    -0.22  -0.13  -0.14     0.00   0.00   0.00     0.12   0.28  -0.01
    12   1     0.00  -0.21   0.04     0.00   0.00   0.00     0.54  -0.06   0.20
    13   6     0.00   0.00   0.00     0.04   0.16   0.21     0.00   0.00   0.00
    14   6     0.00   0.00   0.00    -0.03   0.02   0.05     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00  -0.09  -0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.29   0.01  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.30   0.24   0.18     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.27   0.04  -0.08     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.05  -0.03  -0.01     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.27   0.27  -0.10     0.01   0.00   0.00
    21   1     0.00   0.00   0.00     0.11  -0.21   0.23     0.00   0.00   0.01
    22   1     0.00   0.00   0.00     0.05   0.16  -0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.06   0.15  -0.07     0.00   0.01   0.00
    24   1     0.00   0.00   0.00     0.04   0.18   0.23    -0.01  -0.01  -0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    30   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00    -0.03  -0.07  -0.15     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00  -0.03   0.02     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00  -0.02  -0.06     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.02   0.01   0.02     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.09  -0.07  -0.13     0.00  -0.01  -0.01
    38   1     0.00   0.00   0.00    -0.10  -0.11  -0.24     0.00   0.00   0.01
    39   1     0.00   0.00   0.00    -0.06  -0.02  -0.06     0.01   0.00   0.01
    40   1     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
    41   6    -0.01   0.02   0.01     0.00   0.00   0.00     0.01   0.02  -0.04
    42   7     0.00   0.00   0.01     0.00   0.00   0.00    -0.29   0.03  -0.03
    43   8    -0.02   0.03   0.01     0.00   0.00   0.00     0.03  -0.01   0.00
    44   8     0.02   0.01   0.00     0.00   0.00   0.00    -0.08  -0.02   0.02
    45   1     0.03   0.01   0.00     0.00   0.00   0.00    -0.25  -0.03  -0.05
    46   1    -0.19   0.11   0.03     0.00   0.00   0.00    -0.18  -0.06  -0.07
    47   1     0.11  -0.01  -0.02     0.00   0.00   0.00     0.01  -0.04   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1109.1585              1137.9661              1180.4693
 Red. masses --      1.3213                 1.3326                 1.4025
 Frc consts  --      0.9577                 1.0167                 1.1515
 IR Inten    --     16.7026                 8.8110                45.1165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.02   0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.05   0.03  -0.09     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.04   0.01  -0.13     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03   0.23   0.00     0.00   0.01   0.00
     5   1     0.00   0.00   0.00     0.05  -0.19  -0.11     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.03  -0.02   0.06     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.25   0.05  -0.16     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.04   0.05  -0.14     0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.27   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.03   0.08     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.08   0.31  -0.29    -0.01  -0.01   0.00
    12   1     0.01   0.00   0.00    -0.23   0.24  -0.15    -0.01  -0.01   0.00
    13   6    -0.02   0.04  -0.01     0.00   0.00   0.00     0.10  -0.03   0.07
    14   6    -0.09   0.05  -0.04     0.00   0.00   0.00     0.00   0.00  -0.04
    15   6     0.05  -0.04   0.01     0.00   0.00   0.00    -0.01  -0.01   0.04
    16   1     0.17  -0.10  -0.12     0.00   0.00   0.00     0.10  -0.05  -0.07
    17   1     0.02   0.01  -0.12     0.00   0.00   0.00    -0.04   0.02  -0.06
    18   1    -0.06   0.06  -0.02     0.00   0.00   0.00    -0.08   0.08   0.01
    19   6     0.04  -0.01   0.06     0.00   0.00   0.00    -0.01   0.01   0.02
    20   1    -0.30  -0.05   0.03     0.00   0.00   0.00    -0.01  -0.04  -0.02
    21   1    -0.06   0.09  -0.16     0.00   0.00   0.00     0.03  -0.04  -0.04
    22   1    -0.05  -0.12  -0.01     0.00   0.00   0.00    -0.03   0.05  -0.07
    23   1    -0.01  -0.22   0.12     0.00   0.00   0.00     0.04  -0.09   0.04
    24   1     0.33   0.35   0.18     0.00   0.00   0.00     0.47  -0.09  -0.19
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    33   7    -0.01  -0.06   0.01     0.00   0.00   0.00    -0.10   0.03  -0.01
    34   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.06  -0.01
    35   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    37   1     0.16   0.31   0.32     0.00   0.00   0.00     0.15  -0.15  -0.29
    38   1     0.01   0.11  -0.21     0.00   0.00   0.00     0.25   0.20   0.47
    39   1    -0.13   0.02  -0.36     0.00   0.00   0.00     0.10  -0.25  -0.24
    40   1    -0.01   0.04   0.04     0.00   0.00   0.00     0.07  -0.10  -0.18
    41   6     0.00   0.00   0.00    -0.01   0.01  -0.04     0.00   0.00   0.00
    42   7     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.49  -0.15  -0.07     0.01  -0.02   0.00
    46   1     0.00   0.00   0.00    -0.24   0.06  -0.11     0.02  -0.01  -0.01
    47   1     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1191.8382              1200.5035              1205.8664
 Red. masses --      2.3243                 2.0984                 1.2166
 Frc consts  --      1.9453                 1.7818                 1.0423
 IR Inten    --     26.4051                 8.1801               284.2788
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.06  -0.11     0.00   0.00   0.00     0.01   0.01  -0.02
     2   6     0.15   0.16   0.11     0.00   0.00   0.00     0.00   0.01   0.02
     3   1    -0.04  -0.24   0.06     0.00   0.00   0.00    -0.01  -0.03   0.04
     4   1     0.01  -0.37   0.01     0.00   0.00   0.00    -0.02  -0.07  -0.01
     5   1     0.03   0.17   0.09     0.00   0.00   0.00    -0.05   0.02   0.01
     6   6    -0.10  -0.08   0.02     0.00   0.00   0.00     0.00   0.00  -0.01
     7   1    -0.24   0.14  -0.14     0.00   0.00   0.00     0.02   0.00   0.01
     8   1    -0.28   0.06  -0.19     0.00   0.00   0.00    -0.03   0.00   0.01
     9   1     0.21   0.08   0.10     0.00   0.00   0.00    -0.02   0.01   0.01
    10   6    -0.10  -0.02  -0.07     0.00   0.00   0.00     0.00  -0.04  -0.04
    11   1     0.35   0.28   0.24     0.00   0.00   0.00     0.01   0.01   0.03
    12   1    -0.17  -0.17  -0.05     0.00   0.00   0.00    -0.22  -0.29  -0.08
    13   6     0.00   0.00   0.00    -0.04  -0.13  -0.02     0.00   0.00  -0.01
    14   6     0.00   0.00   0.00    -0.10   0.18   0.04     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.02  -0.10  -0.08     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.22   0.06   0.05     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.18   0.12   0.17    -0.01   0.01   0.01
    18   1     0.00   0.00   0.00     0.42  -0.07  -0.12     0.01   0.00   0.00
    19   6     0.00   0.00   0.00     0.07  -0.05   0.03     0.00   0.00   0.00
    20   1     0.00   0.00   0.00    -0.14   0.49  -0.06     0.00   0.01   0.00
    21   1     0.00   0.00   0.00    -0.08   0.13   0.03     0.00  -0.01   0.01
    22   1     0.00   0.00   0.00     0.04  -0.23   0.19     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.09  -0.07   0.07     0.00   0.01   0.00
    24   1     0.01   0.00  -0.01     0.10  -0.21  -0.19    -0.01   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.02   0.01  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    33   7     0.00   0.00   0.00     0.02   0.04   0.02     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.03   0.06  -0.04     0.00   0.00   0.00
    35   8     0.00   0.00   0.00    -0.01   0.00   0.03     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01  -0.01    -0.09  -0.12  -0.11     0.00   0.01   0.01
    38   1     0.01   0.00   0.01    -0.03  -0.07   0.07     0.00   0.00  -0.01
    39   1     0.00  -0.01   0.00     0.05   0.03   0.21     0.00   0.00   0.00
    40   1     0.00  -0.01  -0.01     0.01  -0.02   0.00    -0.01   0.01   0.02
    41   6     0.00  -0.03   0.06     0.00   0.00   0.00     0.02   0.00   0.03
    42   7     0.06  -0.02  -0.01     0.00   0.00   0.00    -0.06   0.08   0.03
    43   8    -0.02   0.02   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
    44   8     0.03   0.01  -0.02     0.00   0.00   0.00    -0.02   0.01   0.00
    45   1     0.01   0.11   0.01    -0.01   0.01   0.00     0.39  -0.44  -0.08
    46   1    -0.15   0.12   0.06    -0.01   0.00   0.00     0.55  -0.33  -0.21
    47   1    -0.03   0.02   0.01     0.00   0.00   0.00     0.13  -0.02  -0.04
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1214.7729              1232.7217              1260.4100
 Red. masses --      1.9791                 1.8057                 2.0304
 Frc consts  --      1.7207                 1.6167                 1.9004
 IR Inten    --     49.2737                30.4783               232.5565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.10  -0.06   0.02     0.03  -0.01  -0.01
     2   6     0.00   0.00   0.00    -0.13   0.13  -0.04    -0.04   0.02   0.02
     3   1     0.00   0.00   0.00     0.00   0.37   0.09    -0.01   0.09   0.06
     4   1     0.00   0.00   0.00    -0.20  -0.21  -0.19    -0.05  -0.08  -0.05
     5   1     0.00   0.00   0.00    -0.23  -0.22  -0.06    -0.08  -0.02   0.00
     6   6     0.00   0.00   0.00     0.06  -0.10  -0.02     0.02  -0.02  -0.02
     7   1     0.00   0.00   0.00     0.26   0.22   0.10     0.12   0.05   0.05
     8   1     0.00   0.00   0.00    -0.31   0.03  -0.12    -0.09   0.00   0.00
     9   1     0.00   0.00   0.00     0.22   0.17   0.21    -0.01   0.04   0.05
    10   6     0.00   0.00   0.00     0.00   0.01   0.02     0.03  -0.03   0.00
    11   1     0.00   0.00   0.00    -0.20   0.20  -0.11    -0.12   0.13  -0.07
    12   1    -0.01  -0.01   0.00     0.07  -0.21   0.15     0.20   0.16   0.03
    13   6     0.01   0.02   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    14   6    -0.13  -0.08  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.06   0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.18  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.26  -0.17  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.13  -0.11   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.09   0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.23  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.13   0.28  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.08  -0.26   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.15  -0.19   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.03  -0.06   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.04   0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    34   6    -0.02   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.02   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.22  -0.23  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.13  -0.21  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.07   0.08   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.02  -0.04  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.04   0.02   0.01    -0.11  -0.06  -0.01
    42   7     0.00   0.00   0.00     0.00  -0.02   0.00    -0.03   0.03   0.02
    43   8     0.00   0.00   0.00     0.02  -0.02  -0.01    -0.07   0.07   0.04
    44   8     0.00   0.00   0.00    -0.05   0.00   0.01     0.18  -0.04  -0.06
    45   1     0.02  -0.02   0.00    -0.01   0.03   0.01     0.08  -0.11  -0.01
    46   1     0.02  -0.02  -0.01    -0.09   0.04   0.02     0.10  -0.06  -0.05
    47   1     0.01   0.00   0.00     0.15  -0.03  -0.05    -0.80   0.14   0.27
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1260.8252              1273.1396              1292.4034
 Red. masses --      1.6875                 1.5099                 1.4107
 Frc consts  --      1.5805                 1.4420                 1.3882
 IR Inten    --     30.0870                42.0586                 1.1715
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.05
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03   0.13
     3   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.14
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.17   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.14   0.08
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.06
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19  -0.04   0.10
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.06   0.13
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.04   0.02
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.01  -0.05
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.07   0.05
    12   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.17   0.48  -0.35
    13   6     0.06   0.04   0.01     0.02  -0.02   0.05     0.00   0.00   0.00
    14   6    -0.06  -0.05   0.14     0.03   0.02  -0.10     0.00   0.00   0.00
    15   6     0.01   0.03  -0.08    -0.01  -0.02   0.04     0.00   0.00   0.00
    16   1    -0.19   0.11   0.13     0.09  -0.06  -0.07     0.00   0.00   0.00
    17   1     0.12  -0.11   0.13    -0.07   0.06  -0.08     0.00   0.00   0.00
    18   1     0.18  -0.23  -0.01    -0.10   0.12   0.00     0.00   0.00   0.00
    19   6     0.03  -0.01  -0.09    -0.01   0.01   0.06     0.00   0.00   0.00
    20   1    -0.13  -0.23   0.22    -0.08   0.09  -0.11     0.00   0.00   0.00
    21   1    -0.10   0.14   0.08     0.06  -0.06  -0.08     0.00   0.00   0.00
    22   1     0.07  -0.13   0.18    -0.05   0.05  -0.10     0.00   0.00   0.00
    23   1    -0.19   0.26  -0.12     0.10  -0.19   0.09     0.00   0.00   0.00
    24   1     0.22   0.12   0.03    -0.22  -0.05   0.14     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    33   7    -0.04   0.00  -0.01    -0.01   0.03  -0.02     0.00   0.00   0.00
    34   6     0.01  -0.02  -0.04     0.03  -0.05  -0.07     0.00   0.00   0.00
    35   8     0.05  -0.01   0.02     0.06   0.00   0.04     0.00   0.00   0.00
    36   8    -0.05   0.00  -0.03    -0.07   0.00  -0.04     0.00   0.00   0.00
    37   1     0.08   0.00  -0.05    -0.05  -0.10  -0.13     0.00   0.00   0.00
    38   1     0.08   0.09   0.12    -0.01  -0.03   0.07     0.00   0.00   0.00
    39   1     0.00  -0.09  -0.13     0.05  -0.02   0.08     0.00   0.00   0.00
    40   1    -0.15   0.25   0.45    -0.24   0.34   0.71     0.00   0.00  -0.01
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    42   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03   0.03
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.01
    44   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.42  -0.08  -0.04
    46   1    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.40   0.12  -0.09
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.02  -0.04
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1349.9256              1363.9192              1391.8060
 Red. masses --      1.5828                 1.4515                 1.8489
 Frc consts  --      1.6994                 1.5910                 2.1101
 IR Inten    --    133.8126                 2.7256               300.9827
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.00  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01   0.00   0.07     0.00   0.01   0.01
     4   1     0.00   0.00   0.00    -0.02  -0.08  -0.03     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.08   0.05   0.03     0.00   0.01   0.00
     6   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.03   0.01  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.04   0.01  -0.02     0.00   0.00   0.01
     9   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.05  -0.12   0.08     0.01   0.00   0.01
    11   1     0.00   0.01   0.00     0.05   0.35  -0.03     0.00   0.03  -0.01
    12   1     0.00   0.02  -0.01     0.11   0.59  -0.08    -0.07  -0.02  -0.03
    13   6    -0.14  -0.05   0.02     0.00   0.00   0.00     0.01   0.04  -0.02
    14   6     0.03   0.04  -0.01     0.00   0.00   0.00     0.08  -0.09   0.02
    15   6     0.00   0.01   0.04     0.00   0.00   0.00    -0.03   0.00  -0.05
    16   1     0.06  -0.04  -0.05     0.00   0.00   0.00    -0.05   0.09   0.09
    17   1     0.03  -0.02  -0.05     0.00   0.00   0.00    -0.05   0.00   0.13
    18   1    -0.08   0.06   0.03     0.00   0.00   0.00     0.09  -0.07  -0.03
    19   6    -0.02  -0.03  -0.02     0.00   0.00   0.00    -0.01   0.03   0.04
    20   1     0.38  -0.29   0.04    -0.02   0.01   0.00    -0.48   0.53  -0.09
    21   1     0.01  -0.06   0.09     0.00   0.00   0.00     0.02   0.00  -0.13
    22   1     0.05   0.07   0.03     0.00   0.00   0.00    -0.05   0.08  -0.12
    23   1     0.02   0.10  -0.06     0.00   0.00   0.00     0.06  -0.03   0.03
    24   1     0.64   0.10  -0.21    -0.02  -0.01   0.00     0.04  -0.21  -0.34
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.05   0.01  -0.01     0.00   0.00   0.00     0.01  -0.04   0.02
    34   6    -0.01   0.09   0.06     0.00   0.00   0.00    -0.06   0.08   0.15
    35   8     0.03  -0.04  -0.06     0.00   0.00   0.00     0.03  -0.05  -0.10
    36   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.02
    37   1    -0.12  -0.03   0.01     0.00   0.00   0.00     0.07   0.09   0.12
    38   1    -0.09  -0.12  -0.10     0.00   0.00   0.00     0.03   0.05  -0.05
    39   1     0.00   0.10   0.15     0.00   0.00  -0.01    -0.04   0.01  -0.08
    40   1    -0.14   0.13   0.30     0.00   0.00   0.00    -0.13   0.14   0.24
    41   6     0.00   0.00   0.00    -0.08  -0.03  -0.04     0.01   0.01   0.00
    42   7     0.00   0.00   0.00     0.02   0.04  -0.03     0.00   0.00  -0.01
    43   8     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.02   0.04   0.01     0.00   0.00   0.00
    45   1    -0.01   0.01   0.00    -0.35   0.01   0.03    -0.03   0.02   0.00
    46   1     0.00   0.00   0.01     0.38  -0.12   0.04    -0.01   0.01   0.01
    47   1     0.01   0.00   0.00     0.38  -0.03  -0.11    -0.04   0.00   0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1400.1880              1422.0615              1426.3265
 Red. masses --      1.3665                 1.3305                 1.6960
 Frc consts  --      1.5784                 1.5853                 2.0329
 IR Inten    --     28.1166                 1.2383               157.3826
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.03     0.05   0.00  -0.02     0.00   0.00   0.00
     2   6     0.02   0.06  -0.02    -0.10  -0.08  -0.06     0.00   0.00   0.00
     3   1     0.03  -0.04  -0.09    -0.01   0.14   0.09     0.00   0.00   0.00
     4   1    -0.02   0.05   0.00    -0.03   0.00  -0.08     0.01   0.00   0.01
     5   1     0.04  -0.08  -0.04    -0.10   0.10   0.09     0.00   0.00   0.00
     6   6    -0.01  -0.02   0.01    -0.03   0.03   0.05     0.00   0.00   0.00
     7   1    -0.01   0.07  -0.01    -0.03  -0.06   0.05     0.00  -0.01   0.00
     8   1     0.00   0.02  -0.07     0.22   0.01  -0.02    -0.01   0.00   0.01
     9   1     0.02   0.00   0.02     0.20  -0.06  -0.08    -0.01   0.00   0.00
    10   6    -0.05  -0.01  -0.08     0.00   0.02  -0.03     0.00   0.00   0.00
    11   1     0.02  -0.44   0.12     0.63   0.40   0.40    -0.03   0.03  -0.03
    12   1     0.63   0.18   0.24     0.19  -0.01   0.08    -0.01  -0.02   0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.03   0.02
    14   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.11  -0.10   0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.04
    16   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.08   0.08   0.08
    17   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.15
    18   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.04  -0.08   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.03
    20   1    -0.04   0.05  -0.01    -0.01   0.01   0.00    -0.36   0.35  -0.05
    21   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.02  -0.13
    22   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02   0.13  -0.13
    23   1     0.01   0.00   0.00     0.00   0.00   0.00     0.08   0.06  -0.01
    24   1     0.02  -0.01  -0.03     0.01   0.01   0.00     0.50   0.40   0.25
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04  -0.03
    34   6     0.00   0.01   0.01     0.00   0.00   0.00     0.05  -0.05  -0.11
    35   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.03   0.06
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.11  -0.08  -0.11
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.10   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.00   0.12
    40   1    -0.01   0.01   0.02     0.00   0.00   0.00     0.08  -0.07  -0.15
    41   6    -0.08  -0.05   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    42   7    -0.02   0.02   0.05    -0.01   0.00   0.02     0.00   0.00   0.00
    43   8     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.03   0.04   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    45   1     0.30  -0.12  -0.01     0.17  -0.03  -0.01    -0.01   0.00   0.00
    46   1    -0.14   0.01  -0.09    -0.09   0.01  -0.03     0.01  -0.01   0.00
    47   1     0.29  -0.02  -0.10    -0.04   0.00   0.01     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1435.4206              1444.0239              1466.3176
 Red. masses --      1.3301                 1.3106                 1.2639
 Frc consts  --      1.6147                 1.6101                 1.6011
 IR Inten    --     27.3183                 7.3966                 3.7178
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.03     0.00   0.00   0.00    -0.02  -0.10  -0.03
     2   6     0.05  -0.10   0.04     0.00   0.00   0.00     0.03   0.03   0.02
     3   1    -0.04   0.02   0.10     0.00   0.00   0.00    -0.11   0.35   0.05
     4   1     0.09  -0.04   0.07     0.00   0.00   0.00     0.16   0.43  -0.03
     5   1     0.04   0.05   0.00     0.00   0.00   0.00     0.05   0.31   0.28
     6   6     0.00   0.02  -0.03     0.00   0.00   0.00    -0.09  -0.01  -0.04
     7   1     0.04  -0.14   0.04     0.00   0.00   0.00     0.29   0.07   0.28
     8   1    -0.05  -0.03   0.09     0.00   0.00   0.00     0.33  -0.12   0.04
     9   1    -0.03  -0.02  -0.06     0.00   0.00   0.00     0.32   0.13   0.02
    10   6    -0.06   0.07  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
    11   1    -0.28   0.57  -0.42     0.01  -0.01   0.01    -0.10  -0.09  -0.06
    12   1     0.29  -0.30   0.32    -0.01   0.01  -0.01    -0.04   0.01  -0.02
    13   6     0.00   0.00   0.00    -0.01   0.03  -0.03     0.00   0.00   0.00
    14   6     0.00   0.00   0.00    -0.09  -0.09   0.03     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.01   0.04   0.03     0.00   0.00   0.00
    16   1     0.00   0.00  -0.01    -0.01  -0.09  -0.14     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.11  -0.07  -0.04     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.03  -0.12   0.07     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.03   0.01   0.03     0.00   0.00   0.00
    20   1     0.02   0.00  -0.01     0.64   0.50  -0.32     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.04   0.09  -0.10     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.08  -0.02  -0.17     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.11   0.03   0.04     0.00   0.00   0.00
    24   1    -0.01  -0.02  -0.02     0.11  -0.04  -0.19     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00    -0.01  -0.02   0.02     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.02  -0.02  -0.05     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.01   0.01     0.06   0.06   0.08     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.03   0.05  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00  -0.01    -0.04   0.00  -0.05     0.00   0.00   0.00
    40   1    -0.01   0.00   0.01    -0.03   0.00   0.09     0.00   0.00   0.00
    41   6    -0.03  -0.04   0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    42   7     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.01   0.02   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    45   1     0.10  -0.01   0.00    -0.01   0.00   0.00    -0.05  -0.01   0.00
    46   1    -0.07   0.02   0.00     0.01   0.00   0.00     0.06  -0.02  -0.01
    47   1     0.15  -0.01  -0.06     0.00   0.00   0.00     0.04   0.00  -0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1471.6250              1482.0683              1492.8045
 Red. masses --      1.2399                 1.2330                 1.2393
 Frc consts  --      1.5821                 1.5957                 1.6272
 IR Inten    --     12.8876                11.9515                 5.0340
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.09   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.08  -0.30  -0.05     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.09  -0.40   0.10     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.03  -0.28  -0.28     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.10   0.00  -0.03     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.32   0.00   0.33     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.36  -0.12   0.05     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.40   0.10  -0.03     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.03   0.01  -0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.03   0.08   0.00     0.00   0.00   0.00
    13   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.01
    14   6     0.02  -0.02   0.01     0.00   0.00   0.00     0.01   0.02  -0.01
    15   6    -0.09   0.05   0.02     0.00   0.00   0.00    -0.08   0.03   0.03
    16   1     0.38  -0.01  -0.24     0.00   0.00   0.00     0.36   0.00  -0.19
    17   1     0.25  -0.32  -0.05     0.00   0.00   0.00     0.21  -0.28  -0.10
    18   1     0.36  -0.17   0.04     0.00   0.00   0.00     0.36  -0.07   0.02
    19   6    -0.03   0.08  -0.05     0.00   0.00   0.00     0.02  -0.08   0.05
    20   1    -0.03   0.04  -0.01     0.00   0.00   0.00    -0.04  -0.07   0.02
    21   1     0.23  -0.22   0.18     0.00   0.00   0.00    -0.24   0.22  -0.24
    22   1    -0.06  -0.26   0.30     0.00   0.00   0.00     0.09   0.29  -0.26
    23   1     0.10  -0.37   0.06     0.00   0.00   0.00    -0.01   0.40  -0.08
    24   1     0.04   0.04   0.02     0.00   0.00   0.00    -0.10   0.07   0.16
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    34   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.03
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00  -0.03
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.02   0.01   0.04
    39   1    -0.02   0.02   0.00     0.00   0.00   0.00     0.02  -0.01   0.07
    40   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.02   0.02  -0.01     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00    -0.04   0.00   0.01     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1509.6158              1510.8771              1527.9782
 Red. masses --      2.5216                 1.6312                 1.0442
 Frc consts  --      3.3858                 2.1939                 1.4363
 IR Inten    --    112.2934               104.6402                 2.0931
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02  -0.03     0.00   0.00   0.00    -0.01   0.01  -0.04
     2   6     0.04   0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
     3   1    -0.07   0.05   0.12     0.01   0.00  -0.01    -0.18   0.01   0.47
     4   1     0.13   0.11   0.06    -0.01  -0.01   0.00     0.39   0.04   0.30
     5   1    -0.01   0.07   0.05     0.00   0.00   0.00    -0.11  -0.21  -0.18
     6   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.03   0.02
     7   1    -0.08  -0.08  -0.07     0.01   0.00   0.01     0.06   0.42  -0.01
     8   1    -0.13  -0.02   0.09     0.01   0.00  -0.01     0.24   0.09  -0.31
     9   1    -0.02   0.04   0.04     0.00   0.00   0.00    -0.25  -0.07   0.02
    10   6    -0.12  -0.12  -0.04     0.01   0.01   0.00     0.00   0.01   0.00
    11   1    -0.10   0.04  -0.10     0.01   0.00   0.01     0.01  -0.01   0.00
    12   1     0.56   0.38   0.17    -0.03  -0.02  -0.01    -0.01  -0.02   0.00
    13   6     0.01  -0.01  -0.01     0.06  -0.10  -0.11     0.00   0.00   0.00
    14   6     0.00   0.00   0.00    -0.02  -0.01   0.03     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    16   1    -0.01   0.00   0.00    -0.07  -0.01   0.04     0.00   0.00   0.00
    17   1    -0.01   0.01   0.00    -0.06   0.07   0.02     0.00   0.00   0.00
    18   1    -0.01   0.00   0.00    -0.07   0.02  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    20   1     0.02   0.02  -0.01     0.23   0.19  -0.08     0.00   0.00   0.00
    21   1     0.01  -0.01   0.01     0.09  -0.08   0.05     0.00   0.00   0.00
    22   1    -0.01  -0.01   0.00    -0.07  -0.11   0.00     0.00   0.00   0.00
    23   1    -0.01  -0.01   0.00    -0.06  -0.06   0.03     0.00   0.00   0.00
    24   1    -0.01   0.05   0.07    -0.07   0.49   0.69     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00    -0.03   0.04  -0.02     0.00   0.00   0.00
    34   6     0.00   0.00   0.01    -0.05   0.05   0.12     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.01  -0.02  -0.05     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00  -0.01     0.00  -0.05  -0.12     0.00   0.00   0.00
    38   1     0.00   0.00   0.02     0.04   0.01   0.16     0.00   0.00   0.00
    39   1     0.01  -0.01   0.01     0.07  -0.07   0.06     0.00   0.00   0.00
    40   1     0.00   0.00   0.01    -0.05   0.02   0.07     0.00   0.00   0.00
    41   6     0.24   0.17  -0.02    -0.02  -0.01   0.00     0.00   0.00   0.00
    42   7     0.00   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   8    -0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8    -0.08  -0.06   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    45   1     0.01  -0.12   0.01     0.00   0.01   0.00    -0.01  -0.01   0.00
    46   1     0.06  -0.05  -0.08    -0.01   0.01   0.01    -0.01   0.00  -0.01
    47   1    -0.44   0.01   0.13     0.03   0.00  -0.01     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1530.3427              1542.5914              1550.3136
 Red. masses --      1.0430                 1.0449                 1.0765
 Frc consts  --      1.4392                 1.4649                 1.5244
 IR Inten    --      1.0364                 8.8969                 6.5934
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.00   0.01     0.04   0.01   0.02
     2   6     0.00   0.00   0.00    -0.01  -0.03   0.00     0.03  -0.04   0.03
     3   1     0.00   0.00   0.00     0.04   0.30  -0.28     0.14  -0.35  -0.16
     4   1     0.00   0.00   0.00    -0.03  -0.25   0.09    -0.34   0.17  -0.34
     5   1     0.00   0.00   0.00     0.47   0.06  -0.05    -0.35   0.15   0.20
     6   6     0.00   0.00   0.00     0.01  -0.03  -0.02    -0.01  -0.03   0.00
     7   1     0.00   0.00   0.00    -0.12   0.35  -0.18     0.05   0.41  -0.02
     8   1     0.00   0.00   0.00     0.25  -0.14   0.15     0.29   0.01  -0.19
     9   1     0.00   0.00   0.00    -0.22   0.27   0.34    -0.25   0.02   0.09
    10   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00  -0.01
    11   1     0.00   0.00   0.00     0.05   0.10   0.02    -0.06   0.08  -0.08
    12   1     0.00   0.00   0.00     0.02   0.00   0.01     0.05  -0.01   0.03
    13   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6    -0.02  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.23   0.30   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.17  -0.24   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.12   0.34  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.03   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.02  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.23  -0.22  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.28  -0.27  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.34   0.19   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    45   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.03   0.01   0.00
    46   1     0.00   0.00   0.00     0.03  -0.02  -0.02    -0.03   0.01   0.02
    47   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.01
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1552.4269              1558.3337              1558.7509
 Red. masses --      1.0535                 1.0532                 1.0523
 Frc consts  --      1.4959                 1.5069                 1.5064
 IR Inten    --     23.7996                13.3736                32.8874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.03
     3   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.22   0.28
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.17   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.35  -0.11  -0.03
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.04
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.21  -0.07  -0.20
     8   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.04  -0.26   0.50
     9   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.09   0.39   0.36
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.05   0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04   0.01
    13   6     0.00   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    14   6    -0.02  -0.04   0.00    -0.04   0.01  -0.01     0.00   0.00   0.00
    15   6    -0.01  -0.03   0.00     0.01   0.00  -0.04     0.00   0.00   0.00
    16   1     0.07   0.25   0.34     0.28   0.16   0.08     0.00   0.00   0.00
    17   1     0.16  -0.19  -0.14     0.10  -0.13   0.44     0.00   0.00   0.00
    18   1     0.01   0.43  -0.14    -0.40  -0.08   0.04     0.00   0.00   0.00
    19   6     0.00  -0.01  -0.03    -0.03   0.00   0.01     0.00   0.00   0.00
    20   1     0.07   0.11  -0.08     0.10  -0.01  -0.03     0.00   0.00   0.00
    21   1    -0.25   0.27   0.23    -0.01  -0.01  -0.37     0.00   0.00  -0.01
    22   1     0.26   0.32   0.18     0.07  -0.06   0.30     0.00   0.00   0.00
    23   1     0.08  -0.32   0.06     0.47   0.10  -0.10     0.01   0.00   0.00
    24   1     0.02   0.03   0.02    -0.04  -0.02   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.00   0.01     0.01   0.03   0.02     0.00   0.00   0.00
    38   1     0.02   0.01   0.02     0.00  -0.01   0.02     0.00   0.00   0.00
    39   1    -0.02   0.03   0.00     0.03  -0.04   0.02     0.00   0.00   0.00
    40   1    -0.01   0.00   0.01    -0.01   0.00   0.01     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.02
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1562.1152              1616.5327              1697.3209
 Red. masses --      1.0493                 1.1742                 1.0830
 Frc consts  --      1.5086                 1.8078                 1.8383
 IR Inten    --     19.0942               207.7160                74.6527
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   6     0.02   0.02  -0.03     0.01   0.00  -0.01     0.00   0.00   0.00
    15   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.26   0.01  -0.13     0.01  -0.01  -0.03     0.00   0.00   0.00
    17   1     0.01  -0.04   0.46    -0.02   0.02   0.07     0.00   0.00   0.00
    18   1    -0.32  -0.30   0.11    -0.06  -0.06   0.02     0.00   0.00   0.00
    19   6     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.03  -0.03  -0.01    -0.03  -0.02   0.01     0.00   0.00   0.00
    21   1    -0.11   0.12   0.40     0.00   0.00   0.08     0.00   0.00   0.00
    22   1     0.06   0.22  -0.19     0.00   0.01  -0.03     0.00   0.00   0.00
    23   1    -0.35  -0.21   0.11    -0.07  -0.06   0.02     0.00   0.00   0.00
    24   1    -0.04   0.00   0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.01
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.05
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.46  -0.33   0.28
    30   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.07   0.26   0.56
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13   0.10  -0.17
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.21  -0.04
    33   7     0.01   0.01   0.01    -0.01  -0.05  -0.10     0.00   0.00   0.00
    34   6     0.00   0.00   0.01     0.01   0.00   0.00     0.01   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    37   1    -0.03  -0.05  -0.03    -0.03   0.39   0.36    -0.03   0.01   0.02
    38   1    -0.05  -0.03  -0.03     0.33   0.10   0.46    -0.01  -0.03   0.03
    39   1     0.01  -0.02  -0.13    -0.09   0.17   0.56     0.01  -0.01  -0.03
    40   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00  -0.01
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.15   0.16  -0.03
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.01   0.19
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1701.9244              1716.1008              1723.2746
 Red. masses --      1.0818                 1.0390                 1.0870
 Frc consts  --      1.8462                 1.8028                 1.9020
 IR Inten    --    262.9770                47.2438                98.0456
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    11   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    12   1     0.01   0.01   0.00     0.00   0.00   0.00     0.04   0.03  -0.01
    13   6     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.00  -0.05     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.05   0.03  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01  -0.02  -0.05     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8    -0.01  -0.05   0.04     0.00   0.00   0.00     0.00   0.02  -0.02
    28   8    -0.01   0.00   0.03     0.00   0.00   0.00    -0.01   0.00   0.01
    29   1     0.22   0.15  -0.13     0.02   0.01  -0.01     0.09   0.06  -0.05
    30   1     0.03  -0.13  -0.27     0.01  -0.02  -0.02     0.02  -0.06  -0.12
    31   1     0.33   0.24  -0.43     0.00   0.00   0.00    -0.15  -0.11   0.19
    32   1    -0.25   0.55  -0.10     0.00   0.01   0.00     0.12  -0.26   0.05
    33   7     0.00   0.00   0.00     0.00   0.04  -0.02     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.02   0.00   0.00    -0.12   0.29   0.29     0.01   0.02   0.01
    38   1     0.00   0.01  -0.01    -0.27  -0.56   0.27    -0.02  -0.03   0.01
    39   1     0.01   0.00   0.02     0.36  -0.43  -0.16     0.02  -0.03   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    42   7    -0.02  -0.01  -0.01     0.00   0.00   0.00    -0.05  -0.03  -0.03
    43   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.14   0.14  -0.02    -0.03  -0.03   0.00     0.41   0.47  -0.07
    46   1     0.09   0.02   0.19    -0.02   0.00  -0.04     0.30   0.05   0.56
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1737.5009              1816.9043              1862.9769
 Red. masses --      1.0526                 9.3817                 8.5292
 Frc consts  --      1.8722                18.2472                17.4411
 IR Inten    --     37.2397               766.1283               710.0990
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.03   0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00  -0.02   0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.06  -0.03     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.02   0.05  -0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.05  -0.21   0.00     0.01   0.00   0.01
    13   6    -0.02   0.00   0.01     0.00   0.00   0.00    -0.05   0.02   0.01
    14   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.01     0.00   0.00   0.00     0.02  -0.02  -0.01
    18   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
    21   1     0.00   0.01   0.05     0.00   0.00   0.00    -0.02   0.02  -0.01
    22   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.02
    23   1    -0.04  -0.05   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.01   0.00  -0.02     0.00   0.00   0.00    -0.10   0.02   0.04
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    29   1    -0.03  -0.02   0.02     0.01   0.01   0.00     0.05   0.03  -0.02
    30   1    -0.02   0.03   0.03     0.00   0.00   0.01    -0.01  -0.01  -0.10
    31   1     0.00   0.00   0.00    -0.03  -0.02   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.04  -0.05   0.02     0.00   0.01   0.00
    33   7    -0.05   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6    -0.02   0.00  -0.01    -0.01   0.00   0.00     0.58  -0.03   0.33
    35   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.02
    36   8     0.02   0.00   0.01     0.00   0.00   0.00    -0.35   0.01  -0.20
    37   1     0.66   0.15  -0.11     0.00   0.00   0.00     0.19   0.02  -0.06
    38   1    -0.12   0.09  -0.33     0.00   0.00   0.00    -0.11  -0.06  -0.18
    39   1     0.29  -0.32   0.44     0.00   0.00   0.00     0.13  -0.16   0.05
    40   1    -0.01   0.01   0.01     0.00   0.00   0.01     0.14  -0.21  -0.38
    41   6     0.00   0.00   0.00    -0.41   0.52   0.26    -0.01   0.00   0.00
    42   7     0.00   0.00   0.00    -0.01   0.00  -0.01     0.01   0.00   0.00
    43   8     0.00   0.00   0.00     0.25  -0.30  -0.15     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.06  -0.04  -0.03     0.00   0.00   0.00
    45   1     0.00  -0.01   0.00     0.12   0.10  -0.02    -0.01   0.00   0.00
    46   1     0.00   0.00  -0.01     0.15  -0.02   0.14    -0.04   0.02   0.00
    47   1     0.00   0.00   0.00    -0.40   0.04   0.12     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3113.3558              3114.4812              3117.9675
 Red. masses --      1.0371                 1.0391                 1.0398
 Frc consts  --      5.9229                 5.9388                 5.9558
 IR Inten    --     33.0560                22.2703                18.4037
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.52   0.07   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.42   0.15   0.49     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.07   0.27  -0.35     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.10  -0.02  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.10   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.02  -0.09   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.02  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    15   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.03  -0.03  -0.03
    16   1     0.00   0.00   0.00     0.05  -0.16   0.12    -0.12   0.39  -0.29
    17   1     0.00   0.00   0.00     0.12   0.11   0.01    -0.29  -0.26  -0.03
    18   1     0.00   0.00   0.00    -0.03  -0.08  -0.25     0.06   0.20   0.64
    19   6     0.00   0.00   0.00    -0.02   0.03  -0.04    -0.01   0.01  -0.02
    20   1     0.00   0.00   0.00    -0.01  -0.01  -0.04    -0.02  -0.03  -0.09
    21   1     0.00   0.00   0.00    -0.28  -0.24  -0.01    -0.10  -0.09  -0.01
    22   1     0.00   0.00   0.00     0.42  -0.23  -0.18     0.16  -0.09  -0.07
    23   1     0.00   0.00   0.00     0.10   0.18   0.64     0.04   0.08   0.27
    24   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.01  -0.01   0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3121.4379              3140.8757              3147.1791
 Red. masses --      1.0379                 1.0838                 1.0845
 Frc consts  --      5.9581                 6.2993                 6.3291
 IR Inten    --     22.5442                10.8039                 0.9221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.02  -0.06
     3   1     0.12   0.02   0.04     0.00   0.00   0.00     0.16   0.02   0.06
     4   1    -0.11   0.04   0.12     0.00   0.00   0.00     0.09  -0.03  -0.11
     5   1    -0.02   0.06  -0.07     0.00   0.00   0.00    -0.02   0.06  -0.08
     6   6     0.05   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
     7   1    -0.44   0.09   0.51     0.00   0.00   0.00     0.06  -0.01  -0.06
     8   1    -0.07  -0.42  -0.20     0.00   0.00   0.00    -0.02  -0.11  -0.05
     9   1    -0.07   0.36  -0.36     0.00   0.00   0.00    -0.02   0.09  -0.09
    10   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
    11   1     0.05  -0.02  -0.06     0.00   0.00   0.00    -0.55   0.19   0.67
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.15  -0.10  -0.26
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00    -0.01  -0.03  -0.07     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.03   0.12  -0.08     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.09  -0.09   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.01  -0.02  -0.07     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.17   0.32   0.88     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.09  -0.07   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.14  -0.07  -0.06     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01  -0.02  -0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.02   0.04  -0.03     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3170.2071              3178.2887              3178.3066
 Red. masses --      1.0889                 1.1002                 1.1011
 Frc consts  --      6.4477                 6.5481                 6.5535
 IR Inten    --      0.6880                62.4026                18.6996
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00   0.01    -0.08   0.01   0.01    -0.02   0.00   0.00
     2   6     0.01   0.00  -0.01    -0.01   0.01   0.02     0.00   0.00   0.00
     3   1     0.25   0.04   0.09     0.64   0.10   0.22     0.17   0.03   0.06
     4   1     0.14  -0.05  -0.17     0.32  -0.13  -0.39     0.08  -0.03  -0.10
     5   1    -0.02   0.04  -0.05     0.00  -0.06   0.07     0.00  -0.01   0.02
     6   6     0.00   0.00   0.01     0.01   0.00  -0.02     0.00   0.00  -0.01
     7   1     0.03  -0.01  -0.04    -0.10   0.02   0.12    -0.03   0.01   0.03
     8   1    -0.01  -0.05  -0.02     0.02   0.09   0.04     0.00   0.02   0.01
     9   1    -0.01   0.05  -0.04     0.02  -0.10   0.10     0.01  -0.03   0.03
    10   6     0.04  -0.02  -0.06    -0.01   0.01   0.02     0.00   0.00   0.00
    11   1    -0.12   0.04   0.15     0.15  -0.05  -0.19     0.04  -0.01  -0.05
    12   1    -0.43   0.27   0.75     0.12  -0.07  -0.21     0.03  -0.02  -0.06
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.00   0.03
    16   1     0.00   0.00   0.00     0.01  -0.04   0.03    -0.04   0.15  -0.10
    17   1     0.00   0.00   0.00     0.03   0.03   0.00    -0.11  -0.10   0.00
    18   1     0.00   0.00   0.00     0.01   0.02   0.06    -0.02  -0.07  -0.21
    19   6     0.00   0.00   0.00    -0.01   0.01   0.02     0.02  -0.05  -0.06
    20   1     0.00   0.00   0.00    -0.01  -0.01  -0.03     0.02   0.04   0.11
    21   1     0.00   0.00   0.00    -0.05  -0.04   0.00     0.18   0.15  -0.01
    22   1     0.00   0.00   0.00     0.14  -0.07  -0.05    -0.52   0.28   0.21
    23   1     0.00   0.00   0.00    -0.03  -0.04  -0.15     0.10   0.15   0.57
    24   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.02   0.04  -0.03
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3183.6817              3186.1608              3186.8954
 Red. masses --      1.0978                 1.0892                 1.1023
 Frc consts  --      6.5559                 6.5148                 6.5958
 IR Inten    --     37.5542                23.4374                 8.5137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.05
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.04   0.07
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.05   0.13
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.36   0.44
     6   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.06
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33  -0.07  -0.36
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.08  -0.02
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.39  -0.37
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.02  -0.08
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
    13   6     0.01  -0.03   0.02     0.02  -0.05   0.04     0.00   0.00   0.00
    14   6     0.00  -0.01  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    15   6    -0.03   0.00  -0.07     0.02   0.00   0.03     0.00   0.00   0.00
    16   1     0.12  -0.41   0.28    -0.06   0.20  -0.14     0.00   0.00   0.00
    17   1     0.22   0.20   0.00    -0.11  -0.10   0.00     0.00   0.00   0.00
    18   1     0.04   0.17   0.54    -0.02  -0.08  -0.26     0.00   0.00   0.00
    19   6     0.01  -0.01  -0.02    -0.01   0.01   0.01     0.00   0.00   0.00
    20   1     0.03   0.06   0.17    -0.03  -0.06  -0.16     0.00   0.00   0.00
    21   1     0.02   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    22   1    -0.16   0.09   0.06     0.12  -0.07  -0.05     0.00   0.00   0.00
    23   1     0.03   0.04   0.15    -0.02  -0.02  -0.09     0.00   0.00   0.00
    24   1    -0.15   0.34  -0.28    -0.27   0.65  -0.52     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.02   0.02   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3193.1648              3199.4039              3199.6688
 Red. masses --      1.1005                 1.1022                 1.1019
 Frc consts  --      6.6111                 6.6476                 6.6464
 IR Inten    --     70.3130                41.7484                12.0678
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00  -0.02     0.01   0.00  -0.01     0.00   0.00   0.00
     3   1     0.12   0.02   0.03    -0.02   0.00  -0.01     0.00   0.00   0.00
     4   1    -0.22   0.09   0.25    -0.02   0.01   0.03     0.00   0.00   0.00
     5   1     0.11  -0.41   0.50     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.01   0.02  -0.05     0.01  -0.09  -0.02     0.00   0.00   0.00
     7   1    -0.25   0.05   0.28    -0.19   0.02   0.21     0.00   0.00   0.00
     8   1     0.01   0.04   0.01     0.15   0.76   0.36     0.00   0.00   0.00
     9   1     0.08  -0.33   0.31    -0.06   0.28  -0.29     0.00   0.00   0.00
    10   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.16   0.05   0.19    -0.07   0.02   0.08     0.00   0.00   0.00
    12   1    -0.05   0.03   0.09    -0.02   0.01   0.03     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.21   0.16
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24  -0.21  -0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.03   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.03
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.59   0.53   0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33  -0.20  -0.15
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.12
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.02
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3202.1054              3288.8042              3571.3245
 Red. masses --      1.1023                 1.0712                 1.0570
 Frc consts  --      6.6592                 6.8263                 7.9432
 IR Inten    --     36.6988              1155.6566               123.8523
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6    -0.04  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.13   0.39  -0.28     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.56   0.49   0.04     0.01   0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.01   0.07     0.00   0.00   0.01     0.00   0.00   0.00
    19   6    -0.04  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.01   0.02   0.05     0.01   0.01   0.01     0.00   0.00   0.00
    21   1     0.28   0.25   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    22   1     0.13  -0.08  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01   0.02   0.07     0.00   0.00   0.01     0.00   0.00   0.00
    24   1     0.01  -0.01   0.01     0.01  -0.01   0.01     0.00   0.01  -0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00    -0.05  -0.04   0.00    -0.03  -0.02   0.05
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01  -0.06   0.05    -0.20   0.52  -0.50
    38   1     0.00   0.00   0.00    -0.06   0.04   0.03     0.51  -0.35  -0.22
    39   1    -0.01   0.00   0.00     0.77   0.62  -0.11     0.06   0.05   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3613.2208              3624.6549              3672.1593
 Red. masses --      1.0545                 1.0931                 1.0910
 Frc consts  --      8.1113                 8.4614                 8.6678
 IR Inten    --     46.6511               147.7108                68.9366
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   7     0.00   0.00   0.00    -0.05   0.06  -0.01     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.16  -0.45   0.45     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.58  -0.39  -0.27     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.03   0.03   0.04     0.00   0.00   0.00    -0.02  -0.05   0.06
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.13   0.04  -0.80     0.00   0.00   0.00    -0.10   0.01  -0.56
    46   1    -0.24  -0.48   0.21     0.00   0.00   0.00     0.34   0.70  -0.26
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3889.0302              3916.5866              3924.0492
 Red. masses --      1.0652                 1.0455                 1.0451
 Frc consts  --      9.4922                 9.4492                 9.4818
 IR Inten    --    227.2677               124.1873               124.0428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00  -0.05   0.02     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.04
    29   1     0.00   0.00   0.01     0.00  -0.02  -0.02     0.08   0.44   0.56
    30   1    -0.01   0.00   0.00     0.02   0.02   0.00    -0.52  -0.44   0.10
    31   1    -0.01   0.01   0.00    -0.44   0.64   0.08    -0.02   0.03   0.00
    32   1     0.01   0.00  -0.01     0.45   0.09  -0.43     0.02   0.00  -0.02
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.01   0.00   0.01     0.01   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.02   0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1    -0.25  -0.94  -0.24     0.00   0.01   0.00     0.00   0.01   0.00
                    133                    134                    135
                      A                      A                      A
 Frequencies --   3933.8447              3998.0752              4001.4980
 Red. masses --      1.0672                 1.0836                 1.0833
 Frc consts  --      9.7304                10.2057                10.2200
 IR Inten    --    229.4240               256.8446               263.0526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00    -0.06   0.02   0.04     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.05  -0.03
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.42   0.55
    30   1     0.01   0.00   0.00     0.00   0.00   0.00     0.55   0.44  -0.13
    31   1     0.01  -0.01   0.00     0.34  -0.52  -0.05     0.00   0.00   0.00
    32   1    -0.01   0.00   0.01     0.55   0.13  -0.53     0.00   0.00   0.00
    33   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8    -0.06   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.88  -0.11   0.46     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  6 and mass  12.00000
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number 29 and mass  62.92960
 Atom    26 has atomic number 17 and mass  34.96885
 Atom    27 has atomic number  8 and mass  15.99491
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  7 and mass  14.00307
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  8 and mass  15.99491
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  6 and mass  12.00000
 Atom    42 has atomic number  7 and mass  14.00307
 Atom    43 has atomic number  8 and mass  15.99491
 Atom    44 has atomic number  8 and mass  15.99491
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Atom    47 has atomic number  1 and mass   1.00783
 Molecular mass:   369.08536 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3913.39183********************
           X            0.99996  -0.00935  -0.00133
           Y            0.00929   0.99919  -0.03918
           Z            0.00169   0.03917   0.99923
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02213     0.00671     0.00599
 Rotational constants (GHZ):           0.46117     0.13980     0.12480
 Zero-point vibrational energy    1087901.4 (Joules/Mol)
                                  260.01468 (Kcal/Mol)
 Warning -- explicit consideration of  48 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     33.93    39.77    45.21    60.52    74.66
          (Kelvin)             78.78    87.23    92.59   118.54   126.95
                              159.57   164.85   171.93   176.04   199.08
                              213.74   231.09   254.32   265.34   284.90
                              300.38   311.89   322.95   364.86   375.85
                              380.26   392.09   403.64   427.93   448.74
                              469.17   477.81   499.69   517.93   522.39
                              574.09   588.83   604.86   630.22   645.62
                              689.38   697.35   768.71   809.66   811.12
                              865.54   885.13   891.03   930.05   937.69
                              994.83  1049.71  1090.85  1101.18  1232.86
                             1276.21  1308.23  1330.41  1399.17  1408.98
                             1416.71  1427.96  1454.62  1462.33  1519.21
                             1588.55  1595.83  1637.28  1698.43  1714.79
                             1727.25  1734.97  1747.79  1773.61  1813.45
                             1814.04  1831.76  1859.48  1942.24  1962.37
                             2002.50  2014.56  2046.03  2052.16  2065.25
                             2077.63  2109.70  2117.34  2132.36  2147.81
                             2172.00  2173.81  2198.42  2201.82  2219.44
                             2230.55  2233.59  2242.09  2242.69  2247.53
                             2325.83  2442.06  2448.69  2469.08  2479.40
                             2499.87  2614.12  2680.40  4479.42  4481.04
                             4486.05  4491.05  4519.01  4528.08  4561.22
                             4572.84  4572.87  4580.60  4584.17  4585.23
                             4594.25  4603.22  4603.60  4607.11  4731.85
                             5138.33  5198.61  5215.06  5283.41  5595.44
                             5635.09  5645.82  5659.92  5752.33  5757.26
 
 Zero-point correction=                           0.414360 (Hartree/Particle)
 Thermal correction to Energy=                    0.443014
 Thermal correction to Enthalpy=                  0.443959
 Thermal correction to Gibbs Free Energy=         0.352874
 Sum of electronic and zero-point Energies=          -3057.976283
 Sum of electronic and thermal Energies=             -3057.947628
 Sum of electronic and thermal Enthalpies=           -3057.946684
 Sum of electronic and thermal Free Energies=        -3058.037768
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  277.996            100.521            191.703
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.611
 Rotational               0.889              2.981             34.945
 Vibrational            276.218             94.559            111.770
 Vibration     1          0.593              1.985              6.307
 Vibration     2          0.593              1.984              5.992
 Vibration     3          0.594              1.983              5.738
 Vibration     4          0.595              1.980              5.160
 Vibration     5          0.596              1.977              4.744
 Vibration     6          0.596              1.976              4.638
 Vibration     7          0.597              1.973              4.437
 Vibration     8          0.597              1.971              4.319
 Vibration     9          0.600              1.961              3.833
 Vibration    10          0.601              1.957              3.699
 Vibration    11          0.607              1.940              3.253
 Vibration    12          0.608              1.937              3.190
 Vibration    13          0.609              1.933              3.109
 Vibration    14          0.610              1.930              3.063
 Vibration    15          0.614              1.915              2.826
 Vibration    16          0.618              1.904              2.691
 Vibration    17          0.622              1.891              2.543
 Vibration    18          0.628              1.871              2.362
 Vibration    19          0.631              1.861              2.283
 Vibration    20          0.637              1.843              2.151
 Vibration    21          0.642              1.827              2.054
 Vibration    22          0.646              1.815              1.986
 Vibration    23          0.649              1.804              1.923
 Vibration    24          0.665              1.757              1.705
 Vibration    25          0.669              1.744              1.654
 Vibration    26          0.671              1.738              1.633
 Vibration    27          0.676              1.724              1.580
 Vibration    28          0.680              1.710              1.530
 Vibration    29          0.691              1.679              1.431
 Vibration    30          0.700              1.651              1.352
 Vibration    31          0.710              1.623              1.279
 Vibration    32          0.714              1.611              1.250
 Vibration    33          0.725              1.581              1.178
 Vibration    34          0.734              1.555              1.122
 Vibration    35          0.737              1.548              1.109
 Vibration    36          0.765              1.472              0.966
 Vibration    37          0.774              1.450              0.929
 Vibration    38          0.783              1.426              0.891
 Vibration    39          0.798              1.387              0.833
 Vibration    40          0.808              1.364              0.800
 Vibration    41          0.836              1.296              0.712
 Vibration    42          0.841              1.284              0.698
 Vibration    43          0.889              1.174              0.578
 Vibration    44          0.918              1.112              0.518
 Vibration    45          0.920              1.110              0.516
 Vibration    46          0.960              1.028              0.447
 Vibration    47          0.975              1.000              0.424
 Vibration    48          0.979              0.991              0.418
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.489112-162       -162.310592       -373.733950
 Total V=0       0.191103D+29         28.281267         65.120023
 Vib (Bot)       0.906875-178       -178.042453       -409.957897
 Vib (Bot)    1  0.878172D+01          0.943580          2.172672
 Vib (Bot)    2  0.749145D+01          0.874566          2.013762
 Vib (Bot)    3  0.658915D+01          0.818829          1.885424
 Vib (Bot)    4  0.491828D+01          0.691813          1.592958
 Vib (Bot)    5  0.398284D+01          0.600193          1.381995
 Vib (Bot)    6  0.377345D+01          0.576738          1.327989
 Vib (Bot)    7  0.340570D+01          0.532207          1.225451
 Vib (Bot)    8  0.320716D+01          0.506121          1.165386
 Vib (Bot)    9  0.249876D+01          0.397724          0.915793
 Vib (Bot)   10  0.233088D+01          0.367519          0.846244
 Vib (Bot)   11  0.184631D+01          0.266304          0.613188
 Vib (Bot)   12  0.178573D+01          0.251816          0.579828
 Vib (Bot)   13  0.171039D+01          0.233094          0.536719
 Vib (Bot)   14  0.166925D+01          0.222521          0.512373
 Vib (Bot)   15  0.147020D+01          0.167375          0.385396
 Vib (Bot)   16  0.136550D+01          0.135291          0.311520
 Vib (Bot)   17  0.125846D+01          0.099841          0.229892
 Vib (Bot)   18  0.113752D+01          0.055960          0.128853
 Vib (Bot)   19  0.108742D+01          0.036398          0.083811
 Vib (Bot)   20  0.100775D+01          0.003351          0.007716
 Vib (Bot)   21  0.951792D+00         -0.021458         -0.049409
 Vib (Bot)   22  0.913702D+00         -0.039196         -0.090251
 Vib (Bot)   23  0.879585D+00         -0.055722         -0.128305
 Vib (Bot)   24  0.768318D+00         -0.114459         -0.263551
 Vib (Bot)   25  0.743082D+00         -0.128963         -0.296949
 Vib (Bot)   26  0.733335D+00         -0.134698         -0.310153
 Vib (Bot)   27  0.708269D+00         -0.149802         -0.344931
 Vib (Bot)   28  0.685128D+00         -0.164228         -0.378150
 Vib (Bot)   29  0.640325D+00         -0.193599         -0.445779
 Vib (Bot)   30  0.605616D+00         -0.217802         -0.501508
 Vib (Bot)   31  0.574363D+00         -0.240813         -0.554493
 Vib (Bot)   32  0.561902D+00         -0.250339         -0.576428
 Vib (Bot)   33  0.532166D+00         -0.273953         -0.630800
 Vib (Bot)   34  0.509174D+00         -0.293134         -0.674965
 Vib (Bot)   35  0.503788D+00         -0.297752         -0.685600
 Vib (Bot)   36  0.447020D+00         -0.349673         -0.805153
 Vib (Bot)   37  0.432540D+00         -0.363974         -0.838081
 Vib (Bot)   38  0.417543D+00         -0.379299         -0.873369
 Vib (Bot)   39  0.395279D+00         -0.403097         -0.928165
 Vib (Bot)   40  0.382553D+00         -0.417309         -0.960889
 Vib (Bot)   41  0.349308D+00         -0.456791         -1.051800
 Vib (Bot)   42  0.343673D+00         -0.463854         -1.068064
 Vib (Bot)   43  0.298142D+00         -0.525577         -1.210185
 Vib (Bot)   44  0.275451D+00         -0.559956         -1.289347
 Vib (Bot)   45  0.274683D+00         -0.561169         -1.292139
 Vib (Bot)   46  0.247807D+00         -0.605887         -1.395107
 Vib (Bot)   47  0.238920D+00         -0.621748         -1.431627
 Vib (Bot)   48  0.236314D+00         -0.626511         -1.442594
 Vib (V=0)       0.354329D+13         12.549406         28.896075
 Vib (V=0)    1  0.929594D+01          0.968293          2.229578
 Vib (V=0)    2  0.800812D+01          0.903530          2.080456
 Vib (V=0)    3  0.710809D+01          0.851753          1.961234
 Vib (V=0)    4  0.544363D+01          0.735888          1.694445
 Vib (V=0)    5  0.451410D+01          0.654571          1.507206
 Vib (V=0)    6  0.430643D+01          0.634117          1.460109
 Vib (V=0)    7  0.394221D+01          0.595740          1.371741
 Vib (V=0)    8  0.374590D+01          0.573556          1.320662
 Vib (V=0)    9  0.304829D+01          0.484056          1.114581
 Vib (V=0)   10  0.288390D+01          0.459980          1.059144
 Vib (V=0)   11  0.241281D+01          0.382524          0.880793
 Vib (V=0)   12  0.235441D+01          0.371882          0.856290
 Vib (V=0)   13  0.228197D+01          0.358310          0.825039
 Vib (V=0)   14  0.224252D+01          0.350737          0.807602
 Vib (V=0)   15  0.205289D+01          0.312366          0.719250
 Vib (V=0)   16  0.195416D+01          0.290961          0.669962
 Vib (V=0)   17  0.185415D+01          0.268146          0.617428
 Vib (V=0)   18  0.174256D+01          0.241188          0.555356
 Vib (V=0)   19  0.169687D+01          0.229648          0.528783
 Vib (V=0)   20  0.162497D+01          0.210845          0.485488
 Vib (V=0)   21  0.157513D+01          0.197317          0.454339
 Vib (V=0)   22  0.154156D+01          0.187961          0.432796
 Vib (V=0)   23  0.151177D+01          0.179485          0.413278
 Vib (V=0)   24  0.141669D+01          0.151274          0.348320
 Vib (V=0)   25  0.139564D+01          0.144773          0.333353
 Vib (V=0)   26  0.138757D+01          0.142255          0.327554
 Vib (V=0)   27  0.136697D+01          0.135760          0.312600
 Vib (V=0)   28  0.134817D+01          0.129746          0.298752
 Vib (V=0)   29  0.131241D+01          0.118071          0.271868
 Vib (V=0)   30  0.128535D+01          0.109021          0.251029
 Vib (V=0)   31  0.126151D+01          0.100890          0.232307
 Vib (V=0)   32  0.125215D+01          0.097657          0.224864
 Vib (V=0)   33  0.123021D+01          0.089978          0.207181
 Vib (V=0)   34  0.121362D+01          0.084084          0.193611
 Vib (V=0)   35  0.120979D+01          0.082710          0.190447
 Vib (V=0)   36  0.117069D+01          0.068442          0.157594
 Vib (V=0)   37  0.116113D+01          0.064880          0.149392
 Vib (V=0)   38  0.115142D+01          0.061232          0.140992
 Vib (V=0)   39  0.113737D+01          0.055903          0.128722
 Vib (V=0)   40  0.112956D+01          0.052910          0.121829
 Vib (V=0)   41  0.110993D+01          0.045296          0.104298
 Vib (V=0)   42  0.110672D+01          0.044038          0.101402
 Vib (V=0)   43  0.108214D+01          0.034284          0.078942
 Vib (V=0)   44  0.107085D+01          0.029730          0.068455
 Vib (V=0)   45  0.107048D+01          0.029580          0.068110
 Vib (V=0)   46  0.105804D+01          0.024502          0.056418
 Vib (V=0)   47  0.105415D+01          0.022903          0.052735
 Vib (V=0)   48  0.105303D+01          0.022442          0.051674
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.278705D+09          8.445145         19.445666
 Rotational      0.967576D+07          6.985685         16.085134
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004892   -0.000006447    0.000004870
      2        6          -0.000002340   -0.000006211    0.000002670
      3        1          -0.000005132   -0.000005192    0.000004995
      4        1          -0.000005261   -0.000009042    0.000005468
      5        1          -0.000006330   -0.000005484    0.000006028
      6        6          -0.000002149   -0.000008087    0.000002703
      7        1          -0.000002250   -0.000010734    0.000003062
      8        1          -0.000000430   -0.000007686    0.000001180
      9        1          -0.000003741   -0.000007198    0.000003962
     10        6          -0.000000260   -0.000007426    0.000000988
     11        1          -0.000002021   -0.000003607    0.000002113
     12        1          -0.000000644   -0.000009900    0.000001571
     13        6           0.000001149    0.000005660   -0.000001701
     14        6          -0.000000815    0.000008116   -0.000000148
     15        6           0.000000339    0.000011253   -0.000001555
     16        1           0.000002194    0.000010779   -0.000002972
     17        1          -0.000000949    0.000012773   -0.000000506
     18        1           0.000000719    0.000012726   -0.000002076
     19        6          -0.000003244    0.000008711    0.000001788
     20        1          -0.000001315    0.000006769    0.000000395
     21        1          -0.000004521    0.000010269    0.000002808
     22        1          -0.000004065    0.000006518    0.000002770
     23        1          -0.000002572    0.000010141    0.000001456
     24        1           0.000002788    0.000005188   -0.000002990
     25       29           0.000002826   -0.000001995   -0.000001878
     26       17           0.000005643    0.000001695   -0.000005186
     27        8           0.000004469   -0.000004002   -0.000003494
     28        8           0.000000434    0.000000724   -0.000000431
     29        1           0.000001280    0.000001967   -0.000001410
     30        1          -0.000000786    0.000002672    0.000000469
     31        1           0.000006072   -0.000003067   -0.000004920
     32        1           0.000005018   -0.000006210   -0.000003791
     33        7           0.000002019    0.000007124   -0.000002432
     34        6           0.000000214    0.000002531   -0.000000503
     35        8          -0.000000355    0.000000564    0.000000368
     36        8           0.000000120    0.000001670   -0.000000101
     37        1           0.000000923    0.000007843   -0.000001582
     38        1           0.000003030    0.000009321   -0.000003511
     39        1           0.000003318    0.000005665   -0.000003555
     40        1          -0.000000191    0.000001605    0.000000011
     41        6           0.000002153   -0.000007829   -0.000001430
     42        7           0.000000175   -0.000005149    0.000000841
     43        8           0.000003719   -0.000005638   -0.000002764
     44        8           0.000002829   -0.000010544   -0.000001317
     45        1           0.000000095   -0.000006473    0.000000513
     46        1          -0.000001769   -0.000003773    0.000001973
     47        1           0.000004508   -0.000010589   -0.000002750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012773 RMS     0.000004796
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Mar 25 01:02:31 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0270\Freq\UBHandHLYP\6-311++G(d,p)\C10H27Cl1Cu1N2O6(2
 +,2)\ACF6\25-Mar-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Valine_SS_H_N
 eu_CuCl_H2O\\2,2\C,-3.170568734,3.173886675,-0.0683762651\C,-3.4261870
 26,1.7402919329,-0.5288866282\H,-2.1558220744,3.3439703628,0.278183847
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 315239,0.6157950791\H,-2.7505582926,1.5068629184,-1.3469476008\H,-3.61
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 23261\C,4.8060536761,0.9892072515,0.1544957157\C,6.0882420666,0.326837
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 48771,1.0413222843,-0.289758084\H,6.0133270151,0.0057180977,-1.3743663
 177\C,4.4136224737,2.1859413847,-0.7062444167\H,5.0001908308,1.3495448
 035,1.1610646162\H,5.2210775535,2.9089830783,-0.7003841313\H,3.5233289
 196,2.686819179,-0.3388727592\H,4.2463555617,1.9103256362,-1.744421093
 8\H,3.9935205237,-0.8438340652,0.9577257069\Cu,-0.6250356604,-0.836379
 2469,0.0051473705\Cl,0.6387755516,-2.5210479676,-0.8958241773\O,-0.285
 1258406,-1.6851615478,1.8545904445\O,-0.712549086,0.1505691001,-1.8056
 09726\H,-0.7789765625,-0.424728153,-2.5665994098\H,0.0190358544,0.7424
 095246,-1.9767016875\H,0.2349236674,-2.4839063225,1.7726471942\H,-0.95
 95530495,-1.8575285242,2.5095975268\N,3.3127341927,-0.6729158871,-0.99
 25334564\C,2.3983666739,0.5550079556,0.8789079406\O,2.4515741723,1.039
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 996078,0.018999718,-1.6890643417\H,4.0928784811,-1.2065659632,-1.35886
 12217\H,2.5101936278,-1.3127757801,-0.9078034389\H,3.3005315942,0.9301
 022374,2.5214973144\C,-3.5293315298,-0.6613519433,0.308646144\N,-1.636
 5002503,0.7184917199,0.8710676841\O,-2.7821158314,-1.503983746,-0.1271
 193015\O,-4.7889334327,-0.891118021,0.5701001116\H,-1.461560059,0.6956
 305862,1.864477576\H,-1.2091732629,1.5730063145,0.5497996953\H,-5.0166
 827001,-1.7941342375,0.3351776968\\Version=ES64L-G09RevD.01\State=2-A\
 HF=-3058.3906424\S2=0.752433\S2-1=0.\S2A=0.750005\RMSD=4.242e-09\RMSF=
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 625913,0.0503056,-0.0148021,-0.0557746,0.0088754,0.040938,0.0249164,-0
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 DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN
 BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND
 READ THEM AS A GROUP.
 Job cpu time:       4 days 10 hours 35 minutes 27.3 seconds.
 File lengths (MBytes):  RWF=   4133 Int=      0 D2E=      0 Chk=     59 Scr=      2
 Normal termination of Gaussian 09 at Thu Mar 25 01:02:31 2021.
